Information card for entry 7225740

Structure parameters

• Chemical name: tris(n-phenylurea) bis(5-nitroisophthalic acid) monohydrate ethanol solvate
• Formula: C39 H42 N8 O17
• Calculated formula: C39 H34 N8 O17
• 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: 6.9335 ± 0.0003 Å
• b: 12.4902 ± 0.0007 Å
• c: 25.4854 ± 0.0013 Å
• α: 89.062 ± 0.005°
• β: 83.694 ± 0.004°
• γ: 74.923 ± 0.003°
• Cell volume: 2118.02 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1972
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2761
• Weighted residual factors for all reflections included in the refinement: 0.3331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.9538 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No