Information card for entry 7225738

Structure parameters

• Chemical name: n-phenylurea 5-nitroisophthalic acid acetone solvate
• Formula: C18 H19 N3 O8
• Calculated formula: C18 H19 N3 O8
• SMILES: O=C(O)c1cc(N(=O)=O)cc(C(=O)O)c1.O=C(Nc1ccccc1)N.O=C(C)C
• Title of publication: Crystal engineering urea organic acid hydrogen bonded networks with solvent inclusion properties
• Authors of publication: Saunders, Lucy K.; Nowell, Harriott; Raithby, Paul R.; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 5916
• a: 7.7787 ± 0.0001 Å
• b: 18.8747 ± 0.0002 Å
• c: 13.0343 ± 0.0001 Å
• α: 90°
• β: 91.528 ± 0.001°
• γ: 90°
• Cell volume: 1913.02 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0376
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No