Information card for entry 7156690

Structure parameters

• Chemical name: 1,3-dimethyl-4,5-bis(2-methyl-5-(4-vinylphenyl)thiophen-3-yl)-1H-imidazol-3-ium hexafluorophosphate
• Formula: C31.25 H29.5 Cl0.5 F6 N2 P S2
• Calculated formula: C31.25 H29.5 Cl0.5 F6 N2 P S2
• Title of publication: Design, synthesis and study of a photochromic α,ω-diene: toward new classes of photoswitchable polymers.
• Authors of publication: Joo, Wontae; Bielawski, Christopher W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2486 - 2491
• a: 39.9997 ± 0.0016 Å
• b: 39.9997 ± 0.0016 Å
• c: 7.8237 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12517.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No