Information card for entry 4504262

Structure parameters

• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: O=C(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)C
• Title of publication: Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon
• Authors of publication: Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2675 - 2690
• a: 9.851 ± 0.003 Å
• b: 56.994 ± 0.018 Å
• c: 9.211 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5171 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No