Information card for entry 7150251

Structure parameters

• Formula: C54 H66 N2 O4
• Calculated formula: C54 H66 N2 O4
• SMILES: C1c2c(c(Cc3c(c(cc(c3)C(C)(C)C)Cc3c(c(Cc4c(c1cc(c4)C(C)(C)C)OCC=C)cc(c3)C(C)(C)C)OCC#N)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: 10.4041 ± 0.0019 Å
• b: 10.6679 ± 0.0019 Å
• c: 11.557 ± 0.002 Å
• α: 105.672 ± 0.014°
• β: 91.147 ± 0.015°
• γ: 108.061 ± 0.014°
• Cell volume: 1166.6 ± 0.4 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: 0.1132
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.316
• Weighted residual factors for all reflections included in the refinement: 0.3313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No