Information card for entry 1562413

Structure parameters

• Chemical name: methyl 3-(p-tolylsulfonylamino)thiophene-2-carboxylate
• Formula: C13 H13 N O4 S2
• Calculated formula: C13 H13 N O4 S2
• SMILES: s1c(c(NS(=O)(=O)c2ccc(cc2)C)cc1)C(=O)OC
• Title of publication: Strategic design and synthesis of star-shaped organic linkers for mesoporous MOFs.
• Authors of publication: Fucci, Rosa; Vande Velde, Christophe M. L.
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 231
• Journal issue: 0
• Pages of publication: 97 - 111
• a: 12.5382 ± 0.0011 Å
• b: 7.5215 ± 0.0007 Å
• c: 15.2868 ± 0.0019 Å
• α: 90°
• β: 94.455 ± 0.009°
• γ: 90°
• Cell volume: 1437.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No