Information card for entry 7227334

Structure parameters

• Chemical name: [6]helicene - PhF6 complex
• Formula: C32 H16 F6
• Calculated formula: C32 H16 F6
• SMILES: c1cccc2ccc3ccc4c(c3c12)c1c(ccc2ccccc12)cc4.Fc1c(F)c(F)c(F)c(F)c1F
• 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: 7.4459 ± 0.0004 Å
• b: 17.9293 ± 0.0009 Å
• c: 17.1981 ± 0.001 Å
• α: 90°
• β: 98.529 ± 0.002°
• γ: 90°
• Cell volume: 2270.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No