Information card for entry 7111932

Structure parameters

• Formula: C26 H20 Br2 O S2
• Calculated formula: C26 H20 Br2 O S2
• SMILES: Brc1cc2c(c3ccc(Br)cc3C(=O)C2(c2c(sc(c2)C)C)c2cc(sc2C)C)cc1
• 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: 9.9642 ± 0.0004 Å
• b: 11.4661 ± 0.0004 Å
• c: 11.6872 ± 0.0004 Å
• α: 89.573 ± 0.0011°
• β: 85.9664 ± 0.0011°
• γ: 76.225 ± 0.0012°
• Cell volume: 1293.59 ± 0.08 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: 0.0753
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No