Information card for entry 4080575

Structure parameters

• Formula: C2 H12 B10 S3
• Calculated formula: C2 H12 B10 S3
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[B]%14%158([B]859(S)[BH]527[BH]273[BH]%12%14([B]%15852S)[CH]4%137[CH]16%10%11)S
• Title of publication: Boron-Substitutedo-Carboranetrithiol To Construct Trimeric Cobalt Clusters
• Authors of publication: Zhang, Xiaolei; Tang, Xiao; Yang, Jiajia; Li, Yizhi; Yan, Hong; Bregadze, Vladimir I.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 2014
• a: 14.146 ± 0.009 Å
• b: 11.768 ± 0.007 Å
• c: 7.447 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.7 ± 1.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No