Information card for entry 7008688

Structure parameters

• Formula: C39 H49 B Cu N6 P S3
• Calculated formula: C39 H49 B Cu N6 P S3
• SMILES: C12N(C(C)(C)C)C=CN2[BH]2N3C(N(C=C3)C(C)(C)C)=[S][Cu]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=1)[S]=C1N2C=CN1C(C)(C)C
• Title of publication: Tris(mercaptoimidazolyl)borate complexes of the coinage metals: syntheses and molecular structures of the first gold compounds and related copper and silver derivatives.
• Authors of publication: Patel, Denish V.; Mihalcik, David J.; Kreisel, Kevin A.; Yap, Glenn P. A.; Zakharov, Lev N.; Kassel, W. Scott; Rheingold, Arnold L.; Rabinovich, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 14
• Pages of publication: 2410 - 2416
• a: 16.2864 ± 0.0007 Å
• b: 16.2864 ± 0.0007 Å
• c: 12.9249 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2969 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No