Information card for entry 4513640

Structure parameters

• Common name: 1,3-Bis(m-chlorodiphenylurea)/TPPO
• Formula: C31 H25 Cl2 N2 O2 P
• Calculated formula: C31 H25 Cl2 N2 O2 P
• SMILES: Clc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 8.543 ± 0.0011 Å
• b: 12.8679 ± 0.0016 Å
• c: 14.3027 ± 0.0018 Å
• α: 66.316 ± 0.001°
• β: 74.6 ± 0.001°
• γ: 71.094 ± 0.001°
• Cell volume: 1345.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No