Information card for entry 7120295

Structure parameters

• Chemical name: exo-6,exo-9 bis(1-methylimidazole) nido-decaborane
• Formula: C8 H24 B10 N4
• Calculated formula: C8 H24 B10 N4
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]78([BH]6([BH]635[H][BH]4%106[BH]1%11[n]1cn(cc1)C)[n]1cn(cc1)C)[H]2
• Title of publication: Versatility and Remarkable Hypergolicity of Exo-6, Exo-9 Imidazole-Substituted Nido-Decaborane
• Authors of publication: Rachiero, Giovanni P.; Titi, Hatem M.; Rogers, Robin D.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.4298 ± 0.0006 Å
• b: 13.7626 ± 0.0014 Å
• c: 16.0828 ± 0.0017 Å
• α: 90°
• β: 100.902 ± 0.003°
• γ: 90°
• Cell volume: 1614.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0979
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No