Information card for entry 2243802

Structure parameters

• Chemical name: Poly[(μ-3-{[(3,5,6-tris{[(2-carboxyethyl)sulfanyl]methyl}pyrazin-2-yl)methyl]sulfanyl}propanoato)potassium]
• Formula: C20 H27 K N2 O8 S4
• Calculated formula: C20 H27 K N2 O8 S4
• SMILES: [K+].O=C(O)CCSCc1nc(c(nc1CSCCC(=O)O)CSCCC(=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: 30.08 ± 0.004 Å
• b: 8.4716 ± 0.001 Å
• c: 9.5908 ± 0.0012 Å
• α: 90°
• β: 94.717 ± 0.011°
• γ: 90°
• Cell volume: 2435.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes