Information card for entry 1507969

Structure parameters

• Formula: C16 H25 B10 P S
• Calculated formula: C16 H25 B10 P S
• SMILES: P(CCS[B]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%158[CH]8%16%17[BH]15([BH]13%16[BH]%11%148[BH]4%131[BH]269%12)[BH]7%10%15%17)(c1ccccc1)c1ccccc1
• Title of publication: A coordination chemistry dichotomy for icosahedral carborane-based ligands.
• Authors of publication: Spokoyny, Alexander M.; Machan, Charles W.; Clingerman, Daniel J.; Rosen, Mari S.; Wiester, Michael J.; Kennedy, Robert D.; Stern, Charlotte L.; Sarjeant, Amy A.; Mirkin, Chad A.
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 590 - 596
• a: 6.8212 ± 0.0002 Å
• b: 17.6275 ± 0.0005 Å
• c: 17.9702 ± 0.0005 Å
• α: 90°
• β: 98.053 ± 0.0013°
• γ: 90°
• Cell volume: 2139.44 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No