Information card for entry 7225739

Structure parameters

• Chemical name: Heptakis(n-phenylurea) tetrakis(5-nitroisophthalic acid) dimethanol solvate
• Formula: C83 H84 N18 O33
• Calculated formula: C83 H84 N18 O33
• SMILES: c1c(cc(N(=O)=O)cc1C(=O)O)C(=O)O.O=C(N)Nc1ccccc1.O=C(Nc1ccccc1)N.OC(=O)c1cc(N(=O)=O)cc(C(=O)O)c1.O=C(Nc1ccccc1)N.O=C(O)c1cc(N(=O)=O)cc(c1)C(=O)O.O=C(O)c1cc(cc(N(=O)=O)c1)C(=O)O.N(c1ccccc1)C(=O)N.O=C(Nc1ccccc1)N.O=C(Nc1ccccc1)N.O=C(N)Nc1ccccc1.OC.OC
• 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: 12.2579 ± 0.0006 Å
• b: 14.7289 ± 0.0009 Å
• c: 23.505 ± 0.0014 Å
• α: 94.49 ± 0.005°
• β: 91.215 ± 0.004°
• γ: 90.291 ± 0.004°
• Cell volume: 4229.6 ± 0.4 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: 0.1125
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No