Information card for entry 7227335

Structure parameters

• Chemical name: tetrafluoro[6]helicene
• Formula: C26 H12 F4
• Calculated formula: C26 H12 F4
• SMILES: Fc1c(F)c(F)c(F)c2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12
• Title of publication: Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.
• Authors of publication: Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 2900 - 2907
• a: 7.5783 ± 0.0006 Å
• b: 20.3575 ± 0.0016 Å
• c: 11.4292 ± 0.0008 Å
• α: 90°
• β: 101.178 ± 0.003°
• γ: 90°
• Cell volume: 1729.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No