Information card for entry 4076333

Structure parameters

• Formula: C11 H30 B18 Co N O
• Calculated formula: C11 H30 B18 Co N O
• SMILES: [Co]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1029[B]294([BH]43%12[BH]3%13%14[BH]%121%15[BH]%11%102[BH]943%12)OC)[CH]123[CH]495[BH]5%103[BH]3%112[BH]261[B]168([BH]874[BH]49%10[BH]75%11[BH]321[BH]6847)C[n+]1ccccc1
• Title of publication: The Zwitterion [8,8′-μ-CH2O(CH3)-(1,2-C2B9H10)2-3,3′-Co]0as a Versatile Building Block To Introduce Cobalt Bis(Dicarbollide) Ion into Organic Molecules
• Authors of publication: Plešek, Jaromír; Grüner, Bohumír; Šícha, Václav; Bőhmer, Volker; Císařová, Ivana
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1703
• a: 13.3333 ± 0.0002 Å
• b: 12.9059 ± 0.0002 Å
• c: 13.5899 ± 0.0002 Å
• α: 90°
• β: 105.958 ± 0.0008°
• γ: 90°
• Cell volume: 2248.41 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0288
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No