Information card for entry 7045306

Structure parameters

• Formula: C14 H27 B10 O P
• Calculated formula: C14 H27 B10 O P
• SMILES: [P@]1(=O)([C]2345[C]678([C@@H](CCCC)C1)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)c1ccccc1.[P@@]1(=O)([C]2345[C]678([C@H](CCCC)C1)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)c1ccccc1
• Title of publication: Synthesis of carborane-fused carbo- and heterocycles via zirconacyclopentane intermediates.
• Authors of publication: Cui, Chun-Xiao; Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 2453 - 2459
• a: 14.078 ± 0.0007 Å
• b: 9.4598 ± 0.0005 Å
• c: 15.485 ± 0.0007 Å
• α: 90°
• β: 92.295 ± 0.001°
• γ: 90°
• Cell volume: 2060.56 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No