Information card for entry 1515783

Structure parameters

• Formula: C27 H40 B Ga I2 N6 S3
• Calculated formula: C27 H40 B Ga I2 N6 S3
• SMILES: [Ga]12(I)[S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C.[I-].c1ccccc1
• 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: 11.6794 ± 0.0005 Å
• b: 16.382 ± 0.0007 Å
• c: 19.208 ± 0.0008 Å
• α: 90°
• β: 91.443 ± 0.001°
• γ: 90°
• Cell volume: 3673.9 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No