Information card for entry 7055111

Structure parameters

• Common name: PhTPDC
• Formula: C40 H34 O6 S2
• Calculated formula: C40 H34 O6 S2
• SMILES: s1c(c(c2c3c(ccc(C(=O)O)c3)c3ccc(C(=O)O)cc3c2c2c(sc(c2)c2ccccc2)C)cc1c1ccccc1)C.OC.OC
• Title of publication: The role of atropisomers on the photo-reactivity and fatigue of diarylethene-based metal‒organic frameworks
• Authors of publication: Walton, Ian M.; Cox, Jordan M.; Benson, Cassidy A.; Patel, Dinesh (Dan) G.; Chen, Yu-Sheng; Benedict, Jason B.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 101
• a: 9.994 ± 0.002 Å
• b: 10.49 ± 0.003 Å
• c: 16.062 ± 0.004 Å
• α: 103.726 ± 0.007°
• β: 94.369 ± 0.007°
• γ: 98.139 ± 0.007°
• Cell volume: 1608.7 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1125
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No