Information card for entry 7102043

Structure parameters

• Formula: C16 H43 B6 N
• Calculated formula: C16 H43 B6 N
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[BH]1234[BH]56[BH]71[BH]182[BH]57[BH]361[H]48
• Title of publication: A new 4c-2e bond in B6H7-.
• Authors of publication: Hofmann, Kathrin; Prosenc, Marc H; Albert, Barbara R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 29
• Pages of publication: 3097 - 3099
• a: 8.6066 ± 0.0005 Å
• b: 17.1177 ± 0.001 Å
• c: 15.1724 ± 0.0009 Å
• α: 90°
• β: 99.248 ± 0.002°
• γ: 90°
• Cell volume: 2206.2 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.184
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No