Information card for entry 7216655

Structure parameters

• Chemical name: N-(4-fluorobenzamide)urea
• Formula: C8 H8 F N3 O2
• Calculated formula: C8 H8 F N3 O2
• SMILES: c1(ccc(cc1)C(=O)NNC(=O)N)F
• 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: 7.785 ± 0.004 Å
• b: 13.578 ± 0.006 Å
• c: 8.459 ± 0.004 Å
• α: 90°
• β: 99.74 ± 0.02°
• γ: 90°
• Cell volume: 881.3 ± 0.7 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: 0.082
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No