Information card for entry 1562414

Structure parameters

• Chemical name: Methyl 4-[[(4-methylphenyl)sulfonyl]amino][2,2'-bithiophene]-5-carboxylate
• Formula: C17 H15 N O4 S3
• Calculated formula: C17 H15 N O4 S3
• SMILES: s1c(c(NS(=O)(=O)c2ccc(cc2)C)cc1c1sccc1)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: 19.992 ± 0.006 Å
• b: 12.091 ± 0.0017 Å
• c: 30.161 ± 0.006 Å
• α: 90°
• β: 96.166 ± 0.016°
• γ: 90°
• Cell volume: 7248 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No