Information card for entry 7019266

Structure parameters

• Formula: C9 H36 B18 Co N O
• Calculated formula: C9 H36 B18 Co N O
• SMILES: [Co]12345678([CH]9%10%11[C]%12%132([BH]2%141[BH]1%15%12[BH]%129%13[BH]9%13%11[BH]%117%10[BH]78%14[BH]821[BH]9%117[BH]%15%12%138)CCO)[CH]127[CH]895[BH]5%103[BH]3%114[BH]462[BH]261[BH]134[BH]3%10%11[BH]485[BH]792[BH]6134.[NH+](C)(C)C
• Title of publication: Direct and facile synthesis of carbon substituted alkylhydroxy derivatives of cobalt bis(1,2-dicarbollide), versatile building blocks for synthetic purposes.
• Authors of publication: Grüner, Bohumír; Svec, Petr; Sícha, Václav; Padělková, Zdeňka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 25
• Pages of publication: 7498 - 7512
• a: 11.907 ± 0.002 Å
• b: 12.982 ± 0.003 Å
• c: 15.032 ± 0.005 Å
• α: 90°
• β: 94.268 ± 0.019°
• γ: 90°
• Cell volume: 2317.2 ± 1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No