Information card for entry 1515775

Structure parameters

• Formula: C56 H84 B2 Ga I N12 S6
• Calculated formula: C56 H84 B2 Ga I N12 S6
• SMILES: I[Ga]12([S]=C3N(C=CN3C(C)(C)C)[BH](N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C)[S]=C1N(C=CN1C(C)(C)C)[BH](N1C(=[S]2)N(C=C1)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment
• Authors of publication: Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 210
• a: 28.73 ± 0.005 Å
• b: 11.539 ± 0.002 Å
• c: 19.666 ± 0.003 Å
• α: 90°
• β: 102.55 ± 0.003°
• γ: 90°
• Cell volume: 6363.8 ± 1.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No