Information card for entry 2013991

Structure parameters

• Formula: C15 H12 N3 O P
• Calculated formula: C15 H12 N3 O P
• SMILES: P(=O)(c1ncccc1)(c1ncccc1)c1ncccc1
• Title of publication: Tris(2-pyridyl)phosphine oxide: how C—H···O and C—H···N interactions can affect crystal packing efficiency
• Authors of publication: Bowen, Richard J.; Fernandes, Manuel A.; Gitari, Patricia W.; Layh, Marcus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o258 - o260
• a: 9.0807 ± 0.0009 Å
• b: 9.155 ± 0.0009 Å
• c: 16.0629 ± 0.0016 Å
• α: 90°
• β: 100.409 ± 0.002°
• γ: 90°
• Cell volume: 1313.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes