Information card for entry 4029844

Structure parameters

• Chemical name: cyclo-bis(ethinyldiphenylurea) - bis(dimethylformamide)
• Formula: C40 H34 N6 O4
• Calculated formula: C40 H34 N6 O4
• SMILES: C1(=O)Nc2ccccc2C#CC#Cc2c(cccc2)NC(=O)Nc2c(cccc2)C#CC#Cc2c(cccc2)N1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Macrocyclic bis(ureas) as ligands for anion complexation.
• Authors of publication: Kretschmer, Claudia; Dittmann, Gertrud; Beck, Johannes
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 1834 - 1839
• a: 8.2597 ± 0.0009 Å
• b: 9.772 ± 0.001 Å
• c: 11.0233 ± 0.0009 Å
• α: 95.851 ± 0.007°
• β: 99.783 ± 0.008°
• γ: 100.761 ± 0.009°
• Cell volume: 853.13 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No