Information card for entry 7043784

Structure parameters

• Formula: C23 H31 B N O3 P
• Calculated formula: C23 H31 B N O3 P
• SMILES: C(=O)(N(C(C)(C)C)B1OC(C(C)(C)O1)(C)C)P(c1ccccc1)c1ccccc1
• Title of publication: The Phosphinoboration of Carbodiimides, Isocyanates, Isothiocyanates and CO2
• Authors of publication: Geier, Stephen; LaFortune, James; Zhu, Diya; Kosnik, Stephanie C.; Macdonald, Charles L. B.; Stephan, Douglas W.; Westcott, Steve
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.5854 ± 0.0007 Å
• b: 9.7989 ± 0.0008 Å
• c: 15.9177 ± 0.0014 Å
• α: 75.187 ± 0.003°
• β: 80.891 ± 0.003°
• γ: 63.041 ± 0.003°
• Cell volume: 1286.77 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No