Information card for entry 7061322

Structure parameters

• Formula: C12 H10 N2 O4 S
• Calculated formula: C12 H10 N2 O4 S
• SMILES: s1ccnc1CNc1cc(cc(c1)C(=O)O)C(=O)O
• Title of publication: Electrochemical activation of CO2 by MOF-(Fe, Ni, Mn) derivatives of 5-aminoisophthalic acid and the thiazole group influence on its catalytic activity
• Authors of publication: Robles-Marín, Elvis; Flores-Alamo, Marcos; Garcia, Juventino J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 6060 - 6067
• a: 5.4648 ± 0.0008 Å
• b: 10.4074 ± 0.0017 Å
• c: 10.6121 ± 0.0019 Å
• α: 82.244 ± 0.014°
• β: 81.501 ± 0.014°
• γ: 78.883 ± 0.013°
• Cell volume: 582.19 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0852
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No