Information card for entry 1556099

Structure parameters

• Formula: C49 H62 O7
• Calculated formula: C49 H62 O7
• SMILES: c12cc3Cc4cc(cc(Cc5cc(cc6Cc7cc(cc(Cc(c1)c3OCCOCCOCCOCCOc56)c7O)C(C)(C)C)CCCCC2)c4O)C(C)(C)C
• Title of publication: Calix Crowns Derived from para-Bridged Calix
• Authors of publication: Stephan, ?; Gloe, ?; Paulus, ?; Saadioui, ?; Böhmer, V, ?
• Journal of publication: Organic letters
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 839 - 841
• a: 11.179 ± 0.001 Å
• b: 13.411 ± 0.002 Å
• c: 14.382 ± 0.001 Å
• α: 84.26 ± 0.01°
• β: 83.38 ± 0.02°
• γ: 85.51 ± 0.01°
• Cell volume: 2126.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No