Information card for entry 7011443

Structure parameters

• Formula: C23 H37 B Br Cd N7 S3
• Calculated formula: C23 H37 B Br Cd N7 S3
• SMILES: [Cd]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: 9.8222 ± 0.0007 Å
• b: 32.991 ± 0.002 Å
• c: 10.4059 ± 0.0007 Å
• α: 90°
• β: 110.769 ± 0.001°
• γ: 90°
• Cell volume: 3152.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No