Information card for entry 4314931

Structure parameters

• Formula: C14 H31 B10 Cl N2
• Calculated formula: C14 H31 B10 Cl N2
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]978[B]6([BH]35[BH]34%10[BH]12([H]%11)[H]3)(Cl)[H]9.[NH+](c1cccc2cccc(N(C)C)c12)(C)C
• Title of publication: Efficient Syntheses of 5-X-B10H13 Halodecaboranes via the Photochemical (X = I) and/or Base-Catalyzed (X = Cl, Br, I) Isomerization Reactions of 6-X-B10H13
• Authors of publication: William C. Ewing; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1983 - 1994
• a: 9.1706 ± 0.0015 Å
• b: 23.403 ± 0.004 Å
• c: 10.1822 ± 0.0017 Å
• α: 90°
• β: 98.755 ± 0.005°
• γ: 90°
• Cell volume: 2159.8 ± 0.6 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No