Information card for entry 4513641

Structure parameters

• Common name: m-chlorodiphenylurea /TPPO
• Formula: C31 H26 Cl N2 O2 P
• Calculated formula: C31 H26 Cl N2 O2 P
• 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: 9.7142 ± 0.0009 Å
• b: 11.6676 ± 0.0011 Å
• c: 12.9154 ± 0.0012 Å
• α: 77.063 ± 0.001°
• β: 80.745 ± 0.001°
• γ: 68.912 ± 0.001°
• Cell volume: 1325.9 ± 0.2 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: 0.0471
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No