Information card for entry 7042358

Structure parameters

• Formula: C10 H25 B20 P Se
• Calculated formula: C10 H25 B20 P Se
• SMILES: [C]12345[C]678(P(=[Se])(c9ccccc9)[C]9%10%11%12[C]%13%14%155[BH]5%169[BH]9%17%13[BH]%13%18%14[BH]%14%10%15[BH]%10%15%18[BH]%18%17%13[BH]%13%169[BH]9%115[BH]%12%14%10[BH]%15%18%139)[BH]591[BH]1%102[BH]2%113[BH]346[BH]46%11[BH]%11%102[BH]291[BH]175[BH]834[BH]6%1121
• 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: 10.3457 ± 0.0012 Å
• b: 16.9431 ± 0.0017 Å
• c: 13.6941 ± 0.0014 Å
• α: 90°
• β: 105.612 ± 0.006°
• γ: 90°
• Cell volume: 2311.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0554
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No