Information card for entry 4513057

Structure parameters

• Common name: mCyPU-H2O-II
• Chemical name: N,N'-bis(3-Cyanophenyl)urea monohydrate
• Formula: C15 H12 N4 O2
• Calculated formula: C15 H12 N4 O2
• SMILES: O.O=C(Nc1cccc(C#N)c1)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: 5.021 ± 0.004 Å
• b: 15.393 ± 0.011 Å
• c: 8.631 ± 0.006 Å
• α: 90°
• β: 95.052 ± 0.009°
• γ: 90°
• Cell volume: 664.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1892
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No