Information card for entry 1515782

Structure parameters

• Formula: C48 H80 B2 Cl8 Ga4 N12 O2 S6
• Calculated formula: C48 H80 B2 Cl8 Ga4 N12 O2 S6
• SMILES: [Ga]12([Ga]34[S]=C5N(C=CN5C(C)(C)C)[BH](N5C(=[S]3)N(C=C5)C(C)(C)C)N3C(=[S]4)N(C=C3)C(C)(C)C)[S]=C3N(C=CN3C(C)(C)C)[BH](N3C(=[S]2)N(C=C3)C(C)(C)C)N2C(=[S]1)N(C=C2)C(C)(C)C.[Ga](Cl)(Cl)([Cl-])Cl.[Ga](Cl)(Cl)([Cl-])Cl.O=C(C)C.O=C(C)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: 11.241 ± 0.007 Å
• b: 11.857 ± 0.007 Å
• c: 15.252 ± 0.009 Å
• α: 110.582 ± 0.009°
• β: 107.533 ± 0.009°
• γ: 94.069 ± 0.009°
• Cell volume: 1778.7 ± 1.9 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No