Information card for entry 7215665

Structure parameters

• Formula: C18 H14 N O3 P
• Calculated formula: C18 H14 N O3 P
• SMILES: P(=O)(c1c(N(=O)=O)cccc1)(c1ccccc1)c1ccccc1
• Title of publication: The Polymorphism of a Triarylphosphine oxide. A case of missing isomers.
• Authors of publication: Puigjaner, Cristina; Vela, Sergi; Font-Bardia, Merce; Novoa, Juan J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 10.075 ± 0.006 Å
• b: 11.026 ± 0.006 Å
• c: 16.317 ± 0.008 Å
• α: 90°
• β: 119.16 ± 0.03°
• γ: 90°
• Cell volume: 1582.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No