Information card for entry 7103227

Structure parameters

• Formula: C42 H68 B2 I In N12 S6
• Calculated formula: C42 H68 B2 I In N12 S6
• SMILES: [BH]12N3C(=[S][In]45([S]=C6N1C=CN6C(C)(C)C)([S]=C1N2C=CN1C(C)(C)C)[S]=C1N([BH](N2C(=[S]4)N(C=C2)C(C)(C)C)N2C(=[S]5)N(C=C2)C(C)(C)C)C=CN1C(C)(C)C)N(C=C3)C(C)(C)C.[I-]
• Title of publication: Monovalent indium in a sulfur-rich coordination environment: synthesis, structure and reactivity of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato indium, [TmBut]In.
• Authors of publication: Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G; Parkin, Gerard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 28
• Pages of publication: 3305 - 3307
• a: 11.8575 ± 0.0014 Å
• b: 11.8575 ± 0.0014 Å
• c: 26.003 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3166.3 ± 0.9 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No