Information card for entry 7225747

Structure parameters

• Chemical name: bis(n-phenylurea) bis(5-nitroisophthalic acid)
• Formula: C15 H13 N3 O7
• Calculated formula: C15 H13 N3 O7
• SMILES: OC(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O=C(Nc1ccccc1)N
• 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: 15.1254 ± 0.0003 Å
• b: 12.7462 ± 0.0002 Å
• c: 16.2905 ± 0.0004 Å
• α: 90°
• β: 107.286 ± 0.003°
• γ: 90°
• Cell volume: 2998.81 ± 0.12 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 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: 0.0659
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No