Information card for entry 1519895

Structure parameters

• Chemical name: N,N'-bis(3-Nitrophenyl)urea
• Formula: C13 H10 N4 O5
• Calculated formula: C13 H10 N4 O5
• SMILES: O=C(Nc1cc(N(=O)=O)ccc1)Nc1cc(N(=O)=O)ccc1
• Title of publication: N,N'-bis(3-Nitrophenyl)urea
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 687
• a: 6.7095 ± 0.0003 Å
• b: 4.7163 ± 0.0003 Å
• c: 20.0338 ± 0.0013 Å
• α: 90°
• β: 92.902 ± 0.004°
• γ: 90°
• Cell volume: 633.14 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No