Information card for entry 4510853

Structure parameters

• Formula: C53 H72 O4
• Calculated formula: C53 H72 O4
• SMILES: O(c1c2cc(cc1C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)C2)CC)CC=C)C(C)(C)C)C
• Title of publication: Bridge-Disubstituted Calix[4]arenes in the Rare 1,2-Alternate Conformation: Control of the Inclusion Behavior Depending on the Bridge Substituents
• Authors of publication: Fischer, Conrad; Bombicz, Petra; Seichter, Wilhelm; Katzsch, Felix; Weber, Edwin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2445
• a: 9.2626 ± 0.0001 Å
• b: 9.797 ± 0.0002 Å
• c: 13.9686 ± 0.0002 Å
• α: 88.588 ± 0.001°
• β: 73.393 ± 0.001°
• γ: 68.374 ± 0.001°
• Cell volume: 1124.57 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No