Information card for entry 1507971

Structure parameters

• Formula: C18 H29 B10 P S
• Calculated formula: C18 H29 B10 P S
• SMILES: S(CCP(c1ccccc1)c1ccccc1)[B]1234[BH]567[C]89%10([C]%11%12%13(C)[BH]%1458[BH]58%12[BH]27%14[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)C
• 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: 9.5269 ± 0.0001 Å
• b: 13.5196 ± 0.0002 Å
• c: 18.9816 ± 0.0002 Å
• α: 90°
• β: 103.987 ± 0.001°
• γ: 90°
• Cell volume: 2372.34 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No