Information card for entry 7003378

Structure parameters

• Formula: C7 H16 B11 N
• Calculated formula: C7 H16 B11 N
• SMILES: [C]12345Cc6[n](cccc6)[B]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
• Title of publication: Borane reaction chemistry. Alkyne insertion reactions into boron-containing clusters. Products from the thermolysis of [6,9-(2-HCC‒C5H4N)2-arachno-B10H12]
• Authors of publication: Bould, Jonathan; Laromaine, Anna; Bullen, Neil J.; Viñas, Clara; Thornton-Pett, Mark; Sillanpää, Reijo; Kivekäs, Raikko; Kennedy, John D.; Teixidor, Francesc
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1552 - 1563
• a: 7.0753 ± 0.0003 Å
• b: 19.4319 ± 0.001 Å
• c: 10.0063 ± 0.0005 Å
• α: 90°
• β: 105.339 ± 0.003°
• γ: 90°
• Cell volume: 1326.72 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No