Information card for entry 4113096

Structure parameters

• Formula: C57 H27 Cl3 F10 N4
• Calculated formula: C57 H26 Cl3.01 F10 N4
• Title of publication: Calix[4]phyrins. Effect of Peripheral Substituents on Conformational Mobility and Structure within a Series of Related Systems
• Authors of publication: Bohumil Dolenský; Jiří Kroulík; Vladimír Král; Jonathan L. Sessler; Hana Dvořáková; Petr Bouř; Markéta Bernátková; Christophe Bucher; Vincent Lynch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13714 - 13722
• a: 15.0933 ± 0.0002 Å
• b: 24.4686 ± 0.0003 Å
• c: 13.2314 ± 0.0002 Å
• α: 90°
• β: 107.054 ± 0.001°
• γ: 90°
• Cell volume: 4671.65 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No