Information card for entry 7000400

Structure parameters

• Formula: C6 H24 B18 Co N
• Calculated formula: C6 H24 B18 Co N
• 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)[N]#CC)[CH]123[CH]495[BH]5%103[BH]3%112[BH]261[BH]168[BH]874[BH]49%10[BH]75%11[BH]321[BH]6847
• Title of publication: Boron(8) substituted nitrilium and ammonium derivatives, versatile cobalt bis(1,2-dicarbollide) building blocks for synthetic purposes
• Authors of publication: Šícha, Václav; Plešek, Jaromír; Kvíčalová, Magdalena; Císařová, Ivana; Grüner, Bohumír
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 5
• Pages of publication: 851 - 860
• a: 22.0598 ± 0.0001 Å
• b: 7.0999 ± 0.0002 Å
• c: 11.5587 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.35 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0261
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No