Information card for entry 1567621

Structure parameters

• Formula: C57 H55 Cl2 F6 N5 O6 S2
• Calculated formula: C57 H55 Cl2 F6 N5 O6 S2
• Title of publication: Conformationally flexible heterohelicenes as stimuli-controlled soft molecular springs
• Authors of publication: Karak, Pirudhan; Choudhury, Joyanta
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 37
• Pages of publication: 11163 - 11173
• a: 16.175 ± 0.0004 Å
• b: 18.4493 ± 0.0005 Å
• c: 18.016 ± 0.0005 Å
• α: 90°
• β: 102.497 ± 0.001°
• γ: 90°
• Cell volume: 5248.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No