Information card for entry 4510858

Structure parameters

• Formula: C58 H80 N4 O4
• Calculated formula: C58 H80 N4 O4
• SMILES: O(C)c1c2cc(cc1C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)C2)C)OC)C)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)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: 9.8931 ± 0.0003 Å
• b: 10.4773 ± 0.0003 Å
• c: 14.153 ± 0.0004 Å
• α: 103.77 ± 0.002°
• β: 92.73 ± 0.002°
• γ: 106.487 ± 0.002°
• Cell volume: 1355.77 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No