Information card for entry 7150248

Structure parameters

• Formula: C46 H48 N4 O8
• Calculated formula: C46 H48 N4 O8
• SMILES: C1c2c(c(Cc3c(c(Cc4c(c(Cc5c(c1cc(c5)N(=O)=O)OCC=C)cc(c4)C(C)(C)C)OCC#N)cc(c3)N(=O)=O)OCC=C)cc(c2)C(C)(C)C)OCC#N
• Title of publication: Conformational properties of cyanomethoxy calix[4]arenes.
• Authors of publication: Danila, Crenguta; Böhmer, Volker; Bolte, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 3508 - 3513
• a: 9.7073 ± 0.0014 Å
• b: 10.569 ± 0.0014 Å
• c: 10.9986 ± 0.0015 Å
• α: 92.126 ± 0.011°
• β: 109.791 ± 0.01°
• γ: 101.734 ± 0.011°
• Cell volume: 1032.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No