Information card for entry 4310041

Structure parameters

• Formula: C19 H30 B Br Cd N6 O S3
• Calculated formula: C19 H30 B Br Cd N6 O S3
• SMILES: [Cd]12(Br)[S]=c3n(ccn3[BH](n3c(=[S]1)n(cc3)CC)n1c(=[S]2)n(cc1)CC)CC.O1CCCC1
• 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: 9.6512 ± 0.0003 Å
• b: 9.8621 ± 0.0003 Å
• c: 14.5689 ± 0.0005 Å
• α: 105.337 ± 0.002°
• β: 92.14 ± 0.002°
• γ: 93.245 ± 0.002°
• Cell volume: 1333.18 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No