Information card for entry 7043780

Structure parameters

• Formula: C33 H36 B N2 O2 P
• Calculated formula: C33 H36 B N2 O2 P
• SMILES: C(=N\c1ccc(cc1)C)(N(c1ccc(cc1)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: 9.6725 ± 0.0004 Å
• b: 11.3305 ± 0.0004 Å
• c: 14.4827 ± 0.0006 Å
• α: 101.512 ± 0.002°
• β: 100.403 ± 0.002°
• γ: 101.893 ± 0.002°
• Cell volume: 1480.67 ± 0.1 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: 0.0736
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No