Information card for entry 7150249

Structure parameters

• Formula: C41 H43 Cl N4 O8.5
• Calculated formula: C41 H43 Cl N4 O8.5
• 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: 11.4637 ± 0.0008 Å
• b: 18.3534 ± 0.0012 Å
• c: 19.8397 ± 0.0014 Å
• α: 74.256 ± 0.005°
• β: 85.809 ± 0.006°
• γ: 83.824 ± 0.005°
• Cell volume: 3990.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No