Information card for entry 7225741

Structure parameters

• Chemical name: tris(n-phenylurea) bis(5-nitroisophthalic acid) acetonitrile solvate
• Formula: C39 H37 N9 O15
• Calculated formula: C39 H37 N9 O15
• SMILES: O=C(Nc1ccccc1)N.O=C(O)c1cc(N(=O)=O)cc(c1)C(=O)O.OC(=O)c1cc(N(=O)=O)cc(c1)C(=O)O.O=C(Nc1ccccc1)N.O=C(Nc1ccccc1)N.N#CC
• 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: 10.0887 ± 0.0005 Å
• b: 12.3161 ± 0.0005 Å
• c: 17.3345 ± 0.001 Å
• α: 70.478 ± 0.005°
• β: 87.122 ± 0.004°
• γ: 87.659 ± 0.004°
• Cell volume: 2026.83 ± 0.19 ų
• Cell temperature: 150 ± 0.14 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: 0.0526
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No