Information card for entry 2243800

Structure parameters

• Chemical name: 3,3',3'',3'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene))tetrakis(sulfanediyl]}tetrapropionic acid
• Formula: C20 H28 N2 O8 S4
• Calculated formula: C20 H28 N2 O8 S4
• SMILES: c1(CSCCC(=O)O)nc(c(CSCCC(=O)O)nc1CSCCC(=O)O)CSCCC(=O)O
• Title of publication: A new tetrakis-substituted pyrazine carboxylic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetrapropionic acid: crystal structures of two triclinic polymorphs and of two potassium‒organic frameworks
• Authors of publication: Pacifico, Jessica; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 480 - 490
• a: 5.5843 ± 0.0008 Å
• b: 9.0061 ± 0.0014 Å
• c: 12.739 ± 0.002 Å
• α: 101.537 ± 0.018°
• β: 94.313 ± 0.018°
• γ: 103.701 ± 0.017°
• Cell volume: 604.8 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes