Information card for entry 7225743

Structure parameters

• Chemical name: tris(n-phenylurea) bis(5-nitroisophthalic acid) tetrahydrofuran solvate hydrate
• Formula: C41 H44 N8 O17
• Calculated formula: C41 H44 N8 O17
• SMILES: O=C(O)c1cc(N(=O)=O)cc(C(=O)O)c1.O=C(Nc1ccccc1)N.OC(=O)c1cc(N(=O)=O)cc(C(=O)O)c1.O=C(Nc1ccccc1)N.N(c1ccccc1)C(=O)N.O1CCCC1.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: 12.3606 ± 0.0005 Å
• b: 13.4644 ± 0.0006 Å
• c: 14.3535 ± 0.0006 Å
• α: 81.404 ± 0.004°
• β: 83.684 ± 0.004°
• γ: 64.194 ± 0.004°
• Cell volume: 2123.72 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0633
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No