Information card for entry 4310042

Structure parameters

• Formula: C33 H37 B Cu N6 P S3
• Calculated formula: C33 H37 B Cu N6 P S3
• SMILES: [BH]12N3C(=[S][Cu]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([S]=C4N1C=CN4CC)[S]=C1N2C=CN1CC)N(C=C3)CC
• Title of publication: Barriers to Racemization in C3-Symmetric Complexes Containing the Hydrotris(2-mercapto-1-ethylimidazolyl)borate (TmEt) Ligand
• Authors of publication: Philip J. Bailey; Alice Dawson; Chiara McCormack; Stephen A. Moggach; Iain D. H. Oswald; Simon Parsons; David W. H. Rankin; Andrew Turner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8884 - 8898
• a: 15.587 ± 0.0016 Å
• b: 15.587 ± 0.0016 Å
• c: 12.144 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2555.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0214
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for all reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No