Information card for entry 4124174

Structure parameters

• Formula: C20 H22 I2 O6 S2
• Calculated formula: C20 H22 I2 O6 S2
• SMILES: C(=O)(O)c1ccc(cc1)C(=C(\c1ccc(C(=O)O)cc1)I)\I.S(C)(C)=O.S(C)(C)=O
• Title of publication: Single-Crystal to Single-Crystal Mechanical Contraction of Metal-Organic Frameworks through Stereoselective Postsynthetic Bromination.
• Authors of publication: Marshall, Ross J.; Griffin, Sarah L.; Wilson, Claire; Forgan, Ross S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9527 - 9530
• a: 5.8835 ± 0.0011 Å
• b: 6.7768 ± 0.0012 Å
• c: 16.356 ± 0.003 Å
• α: 89.817 ± 0.004°
• β: 83.8 ± 0.004°
• γ: 70.889 ± 0.004°
• Cell volume: 612.23 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0364
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No