Information card for entry 4510855

Structure parameters

• Formula: C55 H76 N2 O4
• Calculated formula: C55 H76 N2 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)C)CC)C(C)(C)C)C.N#CC.N#CC
• 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: 9.7348 ± 0.0006 Å
• b: 11.0149 ± 0.0007 Å
• c: 23.2365 ± 0.0015 Å
• α: 90°
• β: 96.505 ± 0.002°
• γ: 90°
• Cell volume: 2475.6 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No