Information card for entry 7003383

Structure parameters

• Formula: C14 H22 B10 N2
• Calculated formula: C14 H22 B10 N2
• SMILES: [n]1(ccccc1C#C)[BH]12[BH]345[BH]678[BH]9%10%11[BH]%1236[BH]3%11([BH]6%10(C=Cc%10[n]6cccc%10)[BH]679[BH]258[H]6)[BH]14%12[H]3
• 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: 7.4816 ± 0.0006 Å
• b: 7.6778 ± 0.0005 Å
• c: 17.318 ± 0.0015 Å
• α: 91.653 ± 0.005°
• β: 91.057 ± 0.003°
• γ: 113.286 ± 0.004°
• Cell volume: 912.89 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No