Information card for entry 4076335

Structure parameters

• Formula: C24.5 H40.5 B18 Cl1.5 Co O P
• Calculated formula: C24 H40 B18 Co O P
• SMILES: [Co]12345678([CH]9%10%11[CH]%12%131[BH]1%14%15[BH]%16%10%12[BH]%10%12%14[BH]%14%17%18[BH]29([B]24%14([BH]3%131[BH]%15%10%172)OC)[BH]%11%16%12%18)[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[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 38.2599 ± 0.0003 Å
• b: 12.9046 ± 0.0001 Å
• c: 34.232 ± 0.0003 Å
• α: 90°
• β: 123.695 ± 0.0004°
• γ: 90°
• Cell volume: 14061.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No