Information card for entry 4113365

Structure parameters

• Formula: C25 H43 B8 N2 O P S
• Calculated formula: C25 H43 B8 N2 O P S
• SMILES: S=[P]12([BH]345[BH]678[BH]9%103[BH]3%116[BH]69([BH]93([BH]8%11([BH]147)[H]9)[H]6)[CH]25%10)c1ccccc1.c1([NH+](C)C)cccc2c1c(ccc2)N(C)C.C1CCCO1
• Title of publication: Syntheses, Crystallographic/Computational Characterizations, and Reactions of the First 10-Vertex arachno- and nido-Phosphamonocarbaboranes
• Authors of publication: Alexandra M. Shedlow; Daniel E. Kadlecek; Jude C. Clapper; Scott E. Rathmill; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 200 - 211
• a: 11.445 ± 0.002 Å
• b: 10.723 ± 0.002 Å
• c: 25.458 ± 0.005 Å
• α: 90°
• β: 104.249 ± 0.004°
• γ: 90°
• Cell volume: 3028.2 ± 1 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.1339
• Goodness-of-fit parameter for all reflections: 1.119
• Goodness-of-fit parameter for significantly intense reflections: 1.176
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No