Information card for entry 1559705

Structure parameters

• Formula: C29 H21 F4 N5 S2
• Calculated formula: C29 H21 F4 N5 S2
• SMILES: C(#N)C(=Cc1cc2c([C@@H]([C@@]3(C(=C4C2=C(C(C4(F)F)(F)F)N2CCCC2)C=C(C=C(C#N)C#N)S3)CC)C)s1)C#N.C(#N)C(=Cc1cc2c([C@H]([C@]3(C(=C4C2=C(C(C4(F)F)(F)F)N2CCCC2)C=C(C=C(C#N)C#N)S3)CC)C)s1)C#N
• Title of publication: Basic enemies of photochromism: irreversible transformation of fluorinated diarylethenes to polyenic enamines and enols.
• Authors of publication: Sysoiev, Dmytro; Huhn, Thomas
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2020
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 1511 - 1516
• a: 6.3781 ± 0.0016 Å
• b: 13.826 ± 0.004 Å
• c: 15.124 ± 0.004 Å
• α: 92.61 ± 0.02°
• β: 91.07 ± 0.02°
• γ: 96.54 ± 0.02°
• Cell volume: 1323.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No