Information card for entry 4115219

Structure parameters

• Common name: bis-ethylene-dithiotetrathiafulvalene nitrobenz gallium salt
• Chemical name: bis-ethylene-dithiotetrathiafulvalene nitrobenz gallium salt
• Formula: C52 H40 Ga N O15 S32
• Calculated formula: C52 H40 Ga N O15 S32
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.O1C(=O)C(=O)O[Ga]231(OC(=O)C(O3)=O)OC(=O)C(O2)=O.O=N(=O)c1ccccc1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.[OH3+].C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2
• Title of publication: Effect of Included Guest Molecules on the Normal State Conductivity and Superconductivity of β''-(ET)4[(H3O)Ga(C2O4)3].G (G = Pyridine, Nitrobenzene)
• Authors of publication: Hiroki Akutsu; Akane Akutsu-Sato; Scott S. Turner; Delphine Le Pevelen; Peter Day; Vladimir Laukhin; Anne-Katrin Klehe; John Singleton; Derek A. Tocher; Michael R. Probert; Judith A. K. Howard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 12430 - 12431
• a: 10.2782 ± 0.0003 Å
• b: 19.8733 ± 0.0006 Å
• c: 35.0431 ± 0.0011 Å
• α: 90°
• β: 93.423 ± 0.001°
• γ: 90°
• Cell volume: 7145.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No