Information card for entry 7227612

Structure parameters

• Chemical name: N-(nicotinoamido)urea
• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• SMILES: c1ccc(cn1)C(=O)NNC(=O)N
• Title of publication: Actual and virtual structures in molecular crystals
• Authors of publication: Causà, Mauro; Centore, Roberto
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1320
• a: 4.58 ± 0.002 Å
• b: 9.633 ± 0.003 Å
• c: 19.017 ± 0.005 Å
• α: 90°
• β: 91.18 ± 0.02°
• γ: 90°
• Cell volume: 838.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No