Information card for entry 1513084

Structure parameters

• Formula: C24 H17 F6 N S5
• Calculated formula: C24 H17 F6 N S5
• SMILES: C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c2ccccc2)n1
• 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: 12.4181 ± 0.0003 Å
• b: 10.4442 ± 0.0004 Å
• c: 19.0213 ± 0.0005 Å
• α: 90°
• β: 90.457 ± 0.002°
• γ: 90°
• Cell volume: 2466.93 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No