Information card for entry 4113363

Structure parameters

• Formula: C21 H33 B8 N2 P
• Calculated formula: C21 H33 B8 N2 P
• SMILES: [P]12([BH]345[BH]678[BH]9%103[BH]3%116[BH]%10([BH]259)C%11[BH]83[BH]147)c1ccccc1.c1(N(C)C)cccc2c1c(ccc2)[NH+](C)C
• 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: 10.7136 ± 0.0001 Å
• b: 16.1166 ± 0.0002 Å
• c: 14.4975 ± 0.0001 Å
• α: 90°
• β: 90.555 ± 0.001°
• γ: 90°
• Cell volume: 2503.12 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.112
• Goodness-of-fit parameter for all reflections: 1.145
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No