Information card for entry 7003380

Structure parameters

• Formula: C13 H22 B10 Cl2 N4
• Calculated formula: C13 H22 B10 Cl2 N4
• SMILES: [n]1(c(cccc1)C#N)[BH]12[BH]345[BH]678[BH]9%103[BH]3%116[BH]6%10([BH]259[H]6)[BH]3([n]2c(cccc2)C#N)[BH]28%11[BH]147[H]2.ClCCl
• 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: 10.8575 ± 0.0003 Å
• b: 10.1739 ± 0.0002 Å
• c: 19.9121 ± 0.0007 Å
• α: 90°
• β: 103.567 ± 0.001°
• γ: 90°
• Cell volume: 2138.18 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0893
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No