Information card for entry 7219650

Structure parameters

• Common name: 1-(4-nitrophenyl)-3-(phenyl)urea
• Chemical name: 1-(4-nitrophenyl)-3-(phenyl)urea
• Formula: C13 H11 N3 O3
• Calculated formula: C13 H11 N3 O3
• SMILES: c1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O
• Title of publication: Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors
• Authors of publication: Kirby, Isabelle L.; Pitak, Mateusz B.; Wilson, Claire; Gale, Philip A.; Coles, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 2815
• a: 4.59 ± 0.004 Å
• b: 8.336 ± 0.007 Å
• c: 15.282 ± 0.013 Å
• α: 90°
• β: 96.929 ± 0.017°
• γ: 90°
• Cell volume: 580.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No