Information card for entry 7225742

Structure parameters

• Chemical name: 'tris(n-phenylurea) bis(5-nitroisophthalic acid) acetone solvate hydrate
• Formula: C40 H42 N8 O17
• Calculated formula: C40 H42 N8 O17
• SMILES: OC(=O)c1cc(C(=O)O)cc(N(=O)=O)c1.OC(=O)c1cc(N(=O)=O)cc(c1)C(=O)O.O=C(Nc1ccccc1)N.O=C(N)Nc1ccccc1.O=C(Nc1ccccc1)N.CC(=O)C.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: 12.3639 ± 0.0007 Å
• b: 13.0486 ± 0.001 Å
• c: 13.8208 ± 0.001 Å
• α: 71.686 ± 0.007°
• β: 89.156 ± 0.005°
• γ: 87.439 ± 0.005°
• Cell volume: 2114.7 ± 0.3 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: 0.2373
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No