Information card for entry 7225746

Structure parameters

• Chemical name: bis(n-phenylurea) 5-nitroisophthalic acid
• Formula: C22 H21 N5 O8
• Calculated formula: C22 H21 N5 O8
• SMILES: O=C(O)c1cc(N(=O)=O)cc(C(=O)O)c1.O=C(Nc1ccccc1)N.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: 8.9131 ± 0.0007 Å
• b: 9.7105 ± 0.0008 Å
• c: 13.3778 ± 0.0011 Å
• α: 71.44 ± 0.007°
• β: 78.479 ± 0.007°
• γ: 83.019 ± 0.007°
• Cell volume: 1073.43 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No