Information card for entry 1507970

Structure parameters

• Formula: C16 H25 B10 P S
• Calculated formula: C16 H25 B10 P S
• SMILES: S(CCP(c1ccccc1)c1ccccc1)[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%1458[BH]537[BH]3%13%14[BH]78%12[BH]%12%10%11[BH]169[BH]27%12[BH]4538
• 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: 10.5592 ± 0.001 Å
• b: 14.1502 ± 0.0013 Å
• c: 14.2279 ± 0.0016 Å
• α: 90°
• β: 93.374 ± 0.007°
• γ: 90°
• Cell volume: 2122.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No