Information card for entry 7105659

Structure parameters

• Formula: C14 H32 B20 Co2
• Calculated formula: C14 H32 B20 Co2
• SMILES: [C]123([BH]456[Co]789%10%11%12%132([BH]2%141[BH]1%1534[BH]34%14[BH]%1482[BH]289[CH]957[BH]561[BH]1%153[BH]295[BH]4%1481)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[C]123[BH]456[Co]789%10%11%12%132([BH]2%141[BH]1%1534[BH]34%14[BH]%1482[BH]289[CH]957[BH]561[BH]1%153[BH]295[BH]4%1481)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131
• Title of publication: The first supraicosahedral bis(heteroborane).
• Authors of publication: Ellis, David; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 7394 - 7396
• a: 12.1973 ± 0.0008 Å
• b: 11.6516 ± 0.0008 Å
• c: 17.1287 ± 0.0011 Å
• α: 90°
• β: 91.279 ± 0.003°
• γ: 90°
• Cell volume: 2433.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No