Information card for entry 7225744

Structure parameters

• Chemical name: Hepta(n-phenylurea) tetra(5-nitroisophthalic acid) ethyl acetate solvate
• Formula: C41 H42 N8 O17
• Calculated formula: C41 H42 N8 O17
• SMILES: OC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O.O=C(Nc1ccccc1)N.O=N(=O)c1cc(cc(C(=O)O)c1)C(=O)O.N(c1ccccc1)C(=O)N.N(c1ccccc1)C(=O)N.O=C(OCC)C
• 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: 9.8732 ± 0.0004 Å
• b: 10.997 ± 0.0003 Å
• c: 20.4449 ± 0.0006 Å
• α: 80.035 ± 0.002°
• β: 89.288 ± 0.003°
• γ: 77.29 ± 0.003°
• Cell volume: 2131.99 ± 0.12 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: 0.0687
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No