Information card for entry 1513083

Structure parameters

• Formula: C23 H18 F6 S8
• Calculated formula: C23 H18 F6 S8
• SMILES: CC1=C(SC(=C2SC(=C(S2)C)C)S1)C1=C(C2=C(C)SC(=C3SC(=C(S3)C)C)S2)C(C(C1(F)F)(F)F)(F)F
• Title of publication: Diarylethene Photoswitches Featuring Tetrathiafulvalene-Containing Aryl Units
• Authors of publication: Castellanos, Sonia; Grubert, Lutz; Stößer, Reinhard; Hecht, Stefan
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 45
• Pages of publication: 23529
• a: 8.7188 ± 0.0014 Å
• b: 11.3511 ± 0.0015 Å
• c: 14.6792 ± 0.0018 Å
• α: 78.45 ± 0.011°
• β: 74.701 ± 0.011°
• γ: 89.477 ± 0.012°
• Cell volume: 1371.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No