Information card for entry 4113097

Structure parameters

• Formula: C42 H30 F10 N4
• Calculated formula: C42 H30 F10 N4
• SMILES: c1c2C(=c3nc(C4(CCCCC4)c4ccc(C(=c5ccc(n5)C5(c([nH]2)c1)CCCCC5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)cc3)c1c(F)c(c(c(c1F)F)F)F
• 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: 25.0385 ± 0.0003 Å
• b: 7.6843 ± 0.0001 Å
• c: 19.3335 ± 0.0002 Å
• α: 90°
• β: 112.494 ± 0.001°
• γ: 90°
• Cell volume: 3436.82 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No