Information card for entry 4132569

Structure parameters

• Formula: C20 H34 Cl2 Cu N2 O8 S4
• Calculated formula: C20 H34 Cl2 Cu N2 O8 S4
• SMILES: S(=O)(C)C.[Cu]([O]=S(C)C)([O]=S(C)C)(Cl)(Cl)([n]1ccc(cc1)C(=O)O)[n]1ccc(cc1)C(=O)O.S(=O)(C)C
• Title of publication: Exposed Equatorial Positions of Metal Centers via Sequential Ligand Elimination and Installation in MOFs.
• Authors of publication: Yuan, Shuai; Zhang, Peng; Zhang, Liangliang; Garcia-Esparza, Angel T; Sokaras, Dimosthenis; Qin, Jun-Sheng; Feng, Liang; Day, Gregory S.; Chen, Wenmiao; Drake, Hannah F.; Elumalai, Palani; Madrahimov, Sherzod T.; Sun, Daofeng; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 34
• Pages of publication: 10814 - 10819
• a: 7.0833 ± 0.0003 Å
• b: 10.3708 ± 0.0005 Å
• c: 10.9549 ± 0.0005 Å
• α: 71.8866 ± 0.0009°
• β: 83.9415 ± 0.001°
• γ: 76.9365 ± 0.001°
• Cell volume: 744.53 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No