Information card for entry 7042356

Structure parameters

• Formula: C6 H25 B20 P Se
• Calculated formula: C6 H25 B20 P Se
• SMILES: [Se]=P1([C]2345[C]678([C]9%10%11%12[C]%13%14%151[BH]1%169[BH]9%17%10[BH]%10%18%11[BH]%11%12%13[BH]%12%13%18[BH]%18%17%10[BH]%10%169[BH]9%141[BH]%15%11%12[BH]%13%18%109)[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)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: 7.1663 ± 0.0007 Å
• b: 11.0308 ± 0.0015 Å
• c: 14.573 ± 0.002 Å
• α: 111.478 ± 0.009°
• β: 92.125 ± 0.009°
• γ: 104.679 ± 0.006°
• Cell volume: 1026.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No