Information card for entry 4080578

Structure parameters

• Formula: C14 H30 B18 Co2 S4
• Calculated formula: C14 H30 B18 Co2 S4
• SMILES: [B]12345[B]678([BH]9%10%11[CH]%12%13[CH]%14%15[BH]%163([BH]279[BH]%10%12%15%16)[BH]24%14[BH]16([H]2)[BH]8%11%13)[S]1[Co]23467([cH]8[cH]2[cH]4[cH]6[cH]38)[S]5[Co]23456([cH]8[cH]2[cH]3[cH]4[cH]58)[S]1[BH]1234[BH]589([BH]%10%11%12[BH]%1325[BH]251[BH]1%144[BH]38([H]1)[BH]9%11[CH]1%10[CH]2%14[BH]%12%1351)[S]76
• 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: 20.566 ± 0.003 Å
• b: 9.9052 ± 0.0013 Å
• c: 13.655 ± 0.0017 Å
• α: 90°
• β: 91.974 ± 0.002°
• γ: 90°
• Cell volume: 2780 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No