Information card for entry 7003382

Structure parameters

• Formula: C7 H17 B10 N
• Calculated formula: C7 H17 B10 N
• SMILES: [n]12ccccc2C[C]234[B]5671[H][BH]185[BH]59%10[BH]%1161[BH]127[BH]25%11[BH]569[BH]73([H][BH]8%1057)[BH]4126
• 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: 7.2463 ± 0.0001 Å
• b: 19.257 ± 0.0005 Å
• c: 9.4835 ± 0.0002 Å
• α: 90°
• β: 100.977 ± 0.002°
• γ: 90°
• Cell volume: 1299.13 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No