Information card for entry 7043781

Structure parameters

• Formula: C25 H36 B N2 O2 P
• Calculated formula: C25 H36 B N2 O2 P
• SMILES: C(=N\C(C)C)(\N(C(C)C)B1OC(C(O1)(C)C)(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: 10.7605 ± 0.0004 Å
• b: 11.2811 ± 0.0004 Å
• c: 12.5055 ± 0.0004 Å
• α: 111.655 ± 0.001°
• β: 98.38 ± 0.002°
• γ: 110.889 ± 0.001°
• Cell volume: 1249.14 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No