Information card for entry 4035125

Structure parameters

• Formula: C58 H106 N6 O11
• Calculated formula: C58 H104 N6 O10.9999
• SMILES: COc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(OC)cc3)c2)cc1.O.[O-]C(=O)C.[O-]C(=O)C.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Solution-State Anion Recognition, and Structural Studies, of a Series of Electron-Rich meta-Phenylene Bis(phenylurea) Receptors and Their Self-Assembled Structures.
• Authors of publication: Gillen, Dermot M.; Hawes, Chris S.; Gunnlaugsson, Thorfinnur
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10398 - 10408
• a: 18.782 ± 0.002 Å
• b: 17.2873 ± 0.0018 Å
• c: 19.209 ± 0.002 Å
• α: 90°
• β: 90.113 ± 0.002°
• γ: 90°
• Cell volume: 6237 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No