Information card for entry 7011442

Structure parameters

• Formula: C23 H37 B Br N7 S3 Zn
• Calculated formula: C23 H34 B Br N7 S3 Zn
• SMILES: [Zn]12(Br)[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.CC#N
• Title of publication: Bulky tris(mercaptoimidazolyl)borates: synthesis and molecular structures of the Group 12 metal complexes [TmtBu]MBr (M = Zn, Cd, Hg)
• Authors of publication: White, Jennifer L.; Tanski, Joseph M.; Rabinovich, Daniel
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 15
• Pages of publication: 2987
• a: 9.6992 ± 0.0008 Å
• b: 33.035 ± 0.003 Å
• c: 10.2817 ± 0.0008 Å
• α: 90°
• β: 109.407 ± 0.002°
• γ: 90°
• Cell volume: 3107.2 ± 0.5 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No