Information card for entry 7111931

Structure parameters

• Formula: C26 H22 Br2 O2 S2
• Calculated formula: C26 H22 Br2 O2 S2
• SMILES: Brc1cc2c(cc1)c1c(cc(Br)cc1)[C@@](O)([C@@]2(O)c1cc(sc1C)C)c1cc(sc1C)C.Brc1cc2c(cc1)c1c(cc(Br)cc1)[C@](O)([C@]2(O)c1cc(sc1C)C)c1cc(sc1C)C
• 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: 9.2188 ± 0.0014 Å
• b: 14.566 ± 0.002 Å
• c: 19.104 ± 0.003 Å
• α: 107.302 ± 0.003°
• β: 92.63 ± 0.003°
• γ: 104.29 ± 0.003°
• Cell volume: 2353.6 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.072
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• 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