Information card for entry 7043783

Structure parameters

• Formula: C21 H27 B N O3 P
• Calculated formula: C21 H27 B N O3 P
• SMILES: C(=O)(P(c1ccccc1)c1ccccc1)N(B1OC(C(O1)(C)C)(C)C)CC
• 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: 6.2343 ± 0.001 Å
• b: 9.4532 ± 0.0013 Å
• c: 17.992 ± 0.003 Å
• α: 86.725 ± 0.005°
• β: 89.957 ± 0.006°
• γ: 84.737 ± 0.005°
• Cell volume: 1054.1 ± 0.3 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: 0.0483
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0952
• 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