Information card for entry 4113098

Structure parameters

• Formula: C46 H26 F10 N4
• Calculated formula: C46 H26 F10 N4
• SMILES: c12C(c3ccc(C(=c4ccc(n4)C(c4ccc(c(=c(n2)cc1)c1c(F)c(c(c(F)c1F)F)F)[nH]4)(C)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)[nH]3)(C)c1ccccc1
• 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: 14.2116 ± 0.0003 Å
• b: 11.8259 ± 0.0003 Å
• c: 11.5544 ± 0.0002 Å
• α: 90°
• β: 111.306 ± 0.001°
• γ: 90°
• Cell volume: 1809.17 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2066
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No