Information card for entry 2243803

Structure parameters

• Chemical name: Poly[(μ-3,3'-{[(3,6-bis{[(2-carboxyethyl)sulfanyl]methyl}pyrazine-2,5-diyl)bis(methylene)]bis(sulfanediyl)}dipropionato)dipotassium]
• Formula: C20 H26 K2 N2 O8 S4
• Calculated formula: C20 H26 K2 N2 O8 S4
• SMILES: C(SCCC(=O)[O-])c1c(CSCCC(=O)O)nc(c(CSCCC(=O)O)n1)CSCCC(=O)[O-].[K+].[K+]
• 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: 27.908 ± 0.002 Å
• b: 8.2916 ± 0.0006 Å
• c: 11.3035 ± 0.0009 Å
• α: 90°
• β: 94.753 ± 0.006°
• γ: 90°
• Cell volume: 2606.7 ± 0.3 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: 0.043
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes