Information card for entry 7227338

Structure parameters

• Chemical name: [6]helicene
• Formula: C26 H16
• Calculated formula: C26 H16
• SMILES: c1cccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12
• 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: 7.328 ± 0.0003 Å
• b: 13.04 ± 0.0006 Å
• c: 17.449 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.38 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No