Information card for entry 7042360

Structure parameters

• Formula: C6 H25 B20 P
• Calculated formula: C6 H25 B20 P
• SMILES: P1([C]2345[C]678([BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]6%102[BH]249[BH]573[BH]8%1262)[C]2345[C]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132)CC
• Title of publication: Large, weakly basic bis(carboranyl)phosphines: an experimental and computational study.
• Authors of publication: Riley, Laura E.; Krämer, Tobias; McMullin, Claire L.; Ellis, David; Rosair, Georgina M.; Sivaev, Igor B.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5218 - 5228
• a: 23.441 ± 0.002 Å
• b: 7.269 ± 0.0006 Å
• c: 24.083 ± 0.002 Å
• α: 90°
• β: 108.29 ± 0.005°
• γ: 90°
• Cell volume: 3896.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1435
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No