Information card for entry 7215666

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: 18.635 ± 0.009 Å
• b: 10.871 ± 0.004 Å
• c: 16.459 ± 0.005 Å
• α: 90°
• β: 107.05 ± 0.02°
• γ: 90°
• Cell volume: 3188 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No