Information card for entry 4513055

Structure parameters

• Common name: 1,3-biscyano diphenyl urea/TPPO
• Formula: C33 H25 N4 O2 P
• Calculated formula: C33 H25 N4 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(Nc1cccc(c1)C#N)Nc1cc(C#N)ccc1
• Title of publication: Structural Diversity in 1,3-Bis(m-cyanophenyl)urea
• Authors of publication: Capacci-Daniel, Christina A.; Mohammadi, Cameron; Urbelis, Jessica H.; Heyrana, Katrina; Khatri, Natasha M.; Solomos, Marina A.; Swift, Jennifer A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2373
• a: 14.978 ± 0.002 Å
• b: 10.0785 ± 0.0014 Å
• c: 18.541 ± 0.003 Å
• α: 90°
• β: 103.338 ± 0.001°
• γ: 90°
• Cell volume: 2723.4 ± 0.7 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: 0.0472
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No