Information card for entry 7211212

Structure parameters

• Chemical name: 1,3-bis(2-nitrophenyl)urea
• Formula: C13 H10 N4 O5
• Calculated formula: C13 H10 N4 O5
• SMILES: c1cc(c(cc1)NC(=O)Nc1c(cccc1)N(=O)=O)N(=O)=O
• Title of publication: Systematic structural analysis of a series of anion receptor complexes
• Authors of publication: Kirby, Isabelle L.; Pitak, Mateusz B.; Wenzel, Marco; Wilson, Claire; Sparkes, Hazel A.; Coles, Simon J.; Gale, Philip A.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 9003
• a: 21.8064 ± 0.0019 Å
• b: 4.6133 ± 0.0003 Å
• c: 12.5773 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1265.27 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No