Information card for entry 7225737

Structure parameters

• Chemical name: bis(n-phenylurea) bis(5-nitroisophthalic acid) dihydrate
• Formula: C15 H15 N3 O8
• Calculated formula: C15 H15 N3 O8
• SMILES: OC(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.O=C(N)Nc1ccccc1.O
• 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: 6.8562 ± 0.0005 Å
• b: 11.9649 ± 0.0009 Å
• c: 20.6362 ± 0.001 Å
• α: 78.951 ± 0.005°
• β: 88.87 ± 0.005°
• γ: 76.106 ± 0.006°
• Cell volume: 1612.26 ± 0.19 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: 0.0975
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No