Information card for entry 2209013

Structure parameters

• Chemical name: Bis(tetrabutylammonium) isophthalate 1-phenyl-3-[2,4,5-tris(3-phenylureido)phenyl]urea
• Formula: C74 H106 N10 O8
• Calculated formula: C74 H106 N10 O8
• SMILES: c1ccccc1NC(=O)Nc1cc(c(cc1NC(=O)Nc1ccccc1)NC(=O)Nc1ccccc1)NC(=O)Nc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])c1cccc(c1)C(=O)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Bis(tetrabutylammonium) isophthalate 1-phenyl-3-[2,4,5-tris(3-phenylureido)phenyl]urea: a synchrotron study
• Authors of publication: Light, Mark E; Gale, Philip A; Brooks, Simon J
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1905 - o1907
• a: 12.7319 ± 0.0003 Å
• b: 16.0019 ± 0.0004 Å
• c: 19.3005 ± 0.0005 Å
• α: 96.512 ± 0.001°
• β: 108.754 ± 0.001°
• γ: 103.554 ± 0.001°
• Cell volume: 3542.8 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.067
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.6727 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes