Information card for entry 4513054

Structure parameters

• Common name: b-mCyPU
• Chemical name: 1,3-bis(m-cyanophenyl)urea
• Formula: C15 H10 N4 O
• Calculated formula: C15 H10 N4 O
• SMILES: O=C(Nc1cccc(C#N)c1)Nc1cccc(c1)C#N
• 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: 10.2006 ± 0.0012 Å
• b: 13.4104 ± 0.0016 Å
• c: 9.2068 ± 0.0011 Å
• α: 90°
• β: 92.497 ± 0.002°
• γ: 90°
• Cell volume: 1258.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No