Information card for entry 7059683

Structure parameters

• Formula: C9 H18 B10 N2 O
• Calculated formula: C9 H18 B10 N2 O
• SMILES: O(c1ccc(/N=N/[B]2345[CH]678[CH]9%102[BH]2%118[BH]8%127[BH]736[BH]365[BH]549[BH]4%10%11[BH]92%12[BH]873[BH]6549)cc1)C
• Title of publication: Synthesis and structure of 3-arylazo derivatives of ortho-carborane
• Authors of publication: Shmalko, Akim V.; Anufriev, Sergei A.; Stogniy, Marina Yu.; Suponitsky, Kyrill Yu.; Sivaev, Igor B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 10199 - 10202
• a: 12.3986 ± 0.0017 Å
• b: 19.258 ± 0.003 Å
• c: 6.6169 ± 0.0009 Å
• α: 90°
• β: 99.327 ± 0.003°
• γ: 90°
• Cell volume: 1559 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0968
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No