Information card for entry 4305445

Structure parameters

• Formula: C12 H16 N P
• Calculated formula: C12 H16 N P
• SMILES: N1(C=Pc2ccccc12)CC(C)(C)C
• Title of publication: Bulky N-Substituted 1,3-Benzazaphospholes: Access via Pd-Catalyzed C-N and C-P Cross Coupling, Lithiation, and Conversion to Novel P=C-PtBu2 Hybrid Ligands
• Authors of publication: Bhaskar Reddy Aluri; Markus K. Kindermann; Peter G. Jones; Ina Dix; Joachim Heinicke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6900 - 6912
• a: 12.0011 ± 0.0014 Å
• b: 10.0307 ± 0.0012 Å
• c: 18.899 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2275.1 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No