Information card for entry 7025052

Structure parameters

• Formula: C8 H23 B8 N
• Calculated formula: C8 H23 B8 N
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[C]46([C]78([CH]91[BH]1%102[BH]%1134[H]1)C)NC(C)(C)C
• Title of publication: Synthesis of C-substituted t-BuNH-8,9-R,R'-nido-7,8,9-C3B8H9 (R,R' = H,H; MeH; Me,Me; Ph,H and Ph,Ph) tricarbollide compounds and their tautomeric conversions. Effect of substituents on tautomeric equilibria between neutral and zwitterionic forms.
• Authors of publication: Bakardjiev, Mario; Holub, Josef; Stíbr, Bohumil; Císarová, Ivana
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 4186 - 4190
• a: 9.9813 ± 0.0002 Å
• b: 11.5093 ± 0.0002 Å
• c: 12.7934 ± 0.0002 Å
• α: 90°
• β: 111.651 ± 0.0011°
• γ: 90°
• Cell volume: 1365.99 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No