Information card for entry 7111933

Structure parameters

• Formula: C26 H20 Br2 S2
• Calculated formula: C26 H20 Br2 S2
• SMILES: Brc1cc2c(cc1)c1ccc(cc1c(c2c1cc(sc1C)C)c1cc(sc1C)C)Br
• Title of publication: Photoresponsive porous materials: the design and synthesis of photochromic diarylethene-based linkers and a metal-organic framework
• Authors of publication: Dinesh G. (Dan) Patel; Ian M. Walton; Jordan M. Cox; Cody J. Gleason; David R. Butzer; Jason B. Benedict
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2653
• a: 9.3043 ± 0.0003 Å
• b: 21.4919 ± 0.0008 Å
• c: 11.002 ± 0.0004 Å
• α: 90°
• β: 94.3179 ± 0.0008°
• γ: 90°
• Cell volume: 2193.79 ± 0.13 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No