Information card for entry 7043782

Structure parameters

• Formula: C19 H22 N O P
• Calculated formula: C19 H22 N O P
• SMILES: C(=O)(NC1CCCCC1)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: 10.6648 ± 0.0007 Å
• b: 34.271 ± 0.002 Å
• c: 9.4843 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466.4 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No