Information card for entry 4513642

Structure parameters

• Common name: mNMePu TPPO
• Formula: C32 H28 N3 O4 P
• Calculated formula: C32 H28 N3 O4 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(Nc1cc(N(=O)=O)ccc1)Nc1cc(ccc1)C
• Title of publication: Predicting Cocrystallization Based on Heterodimer Energies: The Case ofN,N′-Diphenylureas and Triphenylphosphine Oxide
• Authors of publication: Solomos, Marina A.; Mohammadi, Cameron; Urbelis, Jessica H.; Koch, Elizabeth S.; Osborne, Rochelle; Usala, Claire C.; Swift, Jennifer A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 5068
• a: 11.5017 ± 0.0006 Å
• b: 16.714 ± 0.0009 Å
• c: 15.4037 ± 0.0008 Å
• α: 90°
• β: 111.476 ± 0.001°
• γ: 90°
• Cell volume: 2755.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No