Information card for entry 7216653

Structure parameters

• Chemical name: N-(4-cyanobenzamide)urea
• Formula: C9 H8 N4 O2
• Calculated formula: C9 H8 N4 O2
• SMILES: C(#N)c1ccc(cc1)C(=O)NNC(=O)N
• Title of publication: Orthogonal H-bonding synthons, actual and virtual structures in molecular crystals: a case study
• Authors of publication: Centore, Roberto; Causà, Mauro; Cerciello, Francesca; Capone, Fabio; Fusco, Sandra
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 9168
• a: 4.508 ± 0.003 Å
• b: 24.111 ± 0.007 Å
• c: 9.612 ± 0.004 Å
• α: 90°
• β: 105.38 ± 0.03°
• γ: 90°
• Cell volume: 1007.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1524
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No