Information card for entry 7216656

Structure parameters

• Chemical name: N-(4-chlorobenzamide)urea
• Formula: C8 H8 Cl N3 O2
• Calculated formula: C8 H8 Cl N3 O2
• SMILES: C(=O)(N)NNC(=O)c1ccc(cc1)Cl
• 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: 6.786 ± 0.004 Å
• b: 4.604 ± 0.003 Å
• c: 30.169 ± 0.008 Å
• α: 90°
• β: 90.76 ± 0.03°
• γ: 90°
• Cell volume: 942.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No