Information card for entry 4083228

Structure parameters

• Formula: C20 H31 B10 Co N O7.5 S3
• Calculated formula: C20 H31 B10 Co N O7.5 S3
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]126[BH]259[BH]8%11%14[BH]%15%1712)[C]14%13%16[C]37%10%12SN([Co]23456(C(=C(C(=O)OC)[S]16)C(=O)OC)[cH]1[cH]2[cH]3[cH]4[cH]51)S(=O)(=O)c1ccc(cc1)C.O.O
• Title of publication: Synthesis and Reactivity of the Imido-Bridged Metallothiocarboranes CpCo(S2C2B10H10)(NSO2R)
• Authors of publication: Zhong, Wei; Yang, Qiwu; Shang, Yi; Liu, Guifeng; Zhao, Haitao; Li, Yizhi; Yan, Hong
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 18
• Pages of publication: 6658
• a: 13.9615 ± 0.0015 Å
• b: 15.6397 ± 0.0012 Å
• c: 19.696 ± 0.002 Å
• α: 74.878 ± 0.001°
• β: 69.511 ± 0.005°
• γ: 65.522 ± 0.001°
• Cell volume: 3632.5 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No