Information card for entry 4076336

Structure parameters

• Formula: C11 H38 B18 Co N O
• Calculated formula: C11 H38 B18 Co N O
• SMILES: [Co]123456789[CH]%10%11%12[CH]%13%141[BH]1%15%12[BH]%12%16%11[BH]%112%10[B]2%104([BH]43%13[BH]3%14%15[BH]%131%16[BH]%12%112[BH]%1043%13)OC[B]1239[BH]497[CH]7%105[CH]5%116[BH]6%12%10[BH]%1047[BH]429[BH]26%10[BH]6%11%12[BH]815[BH]3426.[NH+](CC)(CC)CC
• 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: 29.155 ± 0.0002 Å
• b: 7.113 ± 0.0004 Å
• c: 11.592 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2403.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No