Information card for entry 4064110

Structure parameters

• Formula: C13 H15 N2 O P
• Calculated formula: C13 H15 N2 O P
• SMILES: P1(=O)(c2nccn2c2c1cccc2)C(C)(C)C
• Title of publication: Preparation of New Buchwald-Type Secondary Phosphine Oxide Ligands and Applications in Suzuki−Miyaura Reactions
• Authors of publication: Hu, Dan-Fu; Weng, Chia-Ming; Hong, Fung-E
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1139
• a: 7.1942 ± 0.0007 Å
• b: 12.486 ± 0.0012 Å
• c: 14.8755 ± 0.0013 Å
• α: 90°
• β: 90.735 ± 0.002°
• γ: 90°
• Cell volume: 1336.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No