Information card for entry 4513644

Structure parameters

• Common name: 1,3Bis(m-trifluorotolyldiphenylurea)/TPPO
• Formula: C33 H25 F6 N2 O2 P
• Calculated formula: C33 H25 F6 N2 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(Nc1cc(C(F)(F)F)ccc1)Nc1cccc(c1)C(F)(F)F
• 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: 9.0796 ± 0.0012 Å
• b: 11.9729 ± 0.0015 Å
• c: 14.629 ± 0.0018 Å
• α: 66.121 ± 0.001°
• β: 81.015 ± 0.001°
• γ: 83.584 ± 0.001°
• Cell volume: 1434.3 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No