Information card for entry 4064109

Structure parameters

• Formula: C13 H17 N2 O P
• Calculated formula: C13 H17 N2 O P
• SMILES: P(=O)(C(C)(C)C)c1n(c2ccccc2)ccn1
• 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: 12.8816 ± 0.0011 Å
• b: 5.8757 ± 0.0005 Å
• c: 17.563 ± 0.0015 Å
• α: 90°
• β: 99.197 ± 0.002°
• γ: 90°
• Cell volume: 1312.23 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No