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19 citations found for Boyle, P.D.

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The title compound, Li+·C2BF2O4-·2C4H8O2S, is a dimeric species, which resides across a crystallographic inversion center. The dimers form eight-membered rings containing two Li+ cations, which are joined by O2S sulfone linkages. The Li+ cations are ligated by four O atoms from the anions and solvent mol­ecules, forming a pseudo-tetra­hedral geometry. The exocyclic coordination sites are occupied by O atoms from the oxalate group of the difluoro­(oxalato)borate anion and an additional tetra­methyl­ene sulfone ligand.

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The title compound {systematic name: poly[[aqua­lithium]-[mu]-3,3,8,8-tetra­methyl-1,4,6,9-tetra­oxa-5[lambda]4-borataspiro­[4.4]nonane-2,7-dione]}, [Li(C8H12BO6)(H2O)]n (LiBMLB), forms a 12-membered macrocycle, which lies across a crystallographic inversion center. The lithium cations are pseudo-tetra­hedrally coordinated by three methyl­lactate ligands and a water mol­ecule. The asymmetric units couple across crystallographic inversion centers, forming the 12-membered macrocycles. These macrocycles, in turn, cross-link through the Li+ cations, forming an infinite polymeric structure in two dimensions parallel to (101).

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The title compound, [Na(C2BF2O4)(CH3CN)2]n, forms infinite two-dimensional layers running parallel to (010). The layers lie across crystallographic mirror planes at y = 1/4 and 3/4. The Na, B and two F atoms reside on these mirror planes. The Na+ cations are six-coordinate. Two equatorial coordination positions are occupied by acetonitrile mol­ecules. The other two equatorial coordination sites are occupied by the chelating O atoms from the difluoro­(oxalato)borate anion (DFOB-). The axial coordination sites are occupied by two F atoms from two different DFOB- anions.

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Acta Cryst. (2019). A75, a152
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A new computer program which implements left coset decomposition algorithms to derive possible merohedral and pseudo-merohedral twin laws is presented.

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The structure of (C16H36N)2[Mo6O19], originally determined at room temperature [Rheingold et al. (1993). Acta Cryst. C49, 756-758], has been redetermined at 148 K.

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The structure of the title compound, C21H19O2P, has been redetermined to provide a more precise molecular geometry. Close C-H...O contacts, not remarked upon in the original paper, are discussed briefly.

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Acta Cryst. (1996). A52, C274
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Acta Cryst. (2019). A75, a354
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Clear crystals of anhydrous theophylline (3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione), C7H8N4O2, were grown by sublimation and the X-ray structure determined. The planar molecules are stacked in columns along [010] and are inclined at an angle of 26.05 (10)° relative to (010). The melting point has been determined to be 548.8 (5) K.

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Crystals of the title compound, C18H24N2O2, were grown from ethanol by slow evaporation and the structure has been determined. The mol­ecule resides on a crystallographic inversion center and the bi­phenyl moiety is essentially planar. The structure forms an infinite two-dimensional array of N-H...[pi](arene) interactions parallel to the (101) direction.

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The title compounds, C18H22Cl2N2O2 and C20H28N2O2, respectively, are isomorphous. The mol­ecules lie at general positions in the unit cell. In each structure, chemically equivalent but crystallographically inequivalent amine N atoms exhibit different degrees of pyramidalization. The structures exhibit weak N-H...N hydrogen bonding, which is influenced by the differences in hybridization around the amine N atoms. The torsion angles across the bi­phenyl linkage for the two compounds are 67.2 (2) and 68.3 (3)°.

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Clear crystals of anhydrous theobromine (3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione, C7H8N4O2) were grown by vacuum sublimation and the X-ray structure determined. The melting point of anhydrous theobromine has been determined as 620 (1) K. Two molecules in the asymmetric unit form a pseudo- centrosymmetric dimer and pack to form a layered structure of two-dimensional hydrogen-bonded networks.

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In the title compound, C18H23N5O4·CH2Cl2, the di­chloro­methane solvent mol­ecule is disordered over two sets of sites in a 0.630 (13):0.370 (13) ratio. The dihedral angle between the uracil and phenyl rings is 30.2 (1)°. In the crystal, the principal inter­actions are N-H...O hydrogen bonds, which link uracil units across centres of symmetry, forming eight-membered rings with an R22(8) graph-set motif. The structure also displays C-H...O and C-H...Cl hydrogen bonds. Intra­molecular C-H...O short contacts are also observed.

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The title compound, poly[[mu]-aqua-aqua-[mu]6-(1,1-dioxo-1[lambda]6,2,5-thia­diazo­lidine-3,4-diolato)-dilithium], [Li2(C2N2O4S)(H2O)2]n or (H2O)2:Li2TDD, forms an infinite three-dimensional structure containing five-coordinate (Li/5) and six-coordinate (Li/6) Li+ cations. Li/5 is coordinated by three water mol­ecules, one carbonyl O atom and one sulfuryl O atom while Li/6 is coordinated by one water mol­ecule, three carbonyl O atoms, and two sulfuryl O atoms. Each water mol­ecule bridges two Li+ cations, while also hydrogen bonding to either one endocyclic N atom and one sulfuryl O atom or two endocyclic N atoms. While the endocyclic N atoms in the anion do not coordinate the Li+ cations, the carbonyl and sulfuryl groups each coordinate three Li+ cations, which gives rise to the infinite three-dimensional structure.

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The absolute configuration of the title mol­ecular salt, C15H18N+·C8H6ClO3-, has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl­ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro­mandelate anions are linked via O-H...O hydrogen bonds and bridged by N-H...O hydrogen bonds involving the cations, forming chains along [010]. There are C-H...O hydrogen bonds present within the chains, which are linked via C-H...[pi] inter­actions and a short Cl...Cl inter­action [3.193 (1) Å] forming a three-dimensional framework. The structure was refined as a two-component inversion twin giving a Flack parameter of 0.05 (4).

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In the title compound, [Li2(CF3SO2NSO2CF3)2(CH3CN)2]n, two Li+ cations reside on crystallographic inversion centers, each coordinated by six O atoms from bis(trifluoromethanesulfonyl)imide (TFSI-) anions. The third Li+ cation on a general position is four-coordinated by two anion O atoms and two N atoms from acetonitrile mol­ecules in a tetra­hedral geometry.

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The structure of the title compound, [Li(BF4)(CH3CN)]n, consists of a layered arrangement parallel to (100) in which the Li+ cations are coordinated by three F atoms from three tetra­fluoridoborate (BF4-) anions and an N atom from an acetonitrile mol­ecule. The BF4- anion is coordinated to three different Li+ cations though three F atoms. The structure can be described as being built from vertex-shared BF4 and LiF3(NCCH3) tetra­hedra. These tetra­hedra reside around a crystallographic inversion center and form 8-membered rings.

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In the title compound, [Li(CH3CN)4]PF6·CH3CN, the asymmetric unit consists of three independent tetra­hedral [Li(CH3CN)4]+ cations, three uncoordinated PF6- anions and three uncoordinated CH3CN solvent mol­ecules. The three anions are disordered over two sites through a rotation along one of the F-P-F axes. The relative occupancies of the two sites for the F atoms are 0.643 (16):0.357 (16), 0.677 (10):0.323 (10) and 0.723 (13):0.277 (13). The crystal used was a racemic twin, with approximately equal twin components.

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