Information card for entry 2226436

Structure parameters

• Chemical name: Bis(2-amino-4-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate
• Formula: C24 H38 Cu N8 O16
• Calculated formula: C24 H38 Cu N8 O16
• SMILES: c12c(C(=O)[O-])ncc[n]1[Cu]1([n]3c(C(=O)O1)c(C(=O)[O-])ncc3)(OC2=O)([OH2])[OH2].[nH+]1c(N)cc(C)cc1.O.O.O.Cc1cc([nH+]cc1)N.O.O.O
• Title of publication: Bis(2-amino-4-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cuprate(II) hexahydrate
• Authors of publication: Eshtiagh-Hosseini, Hossein; Gschwind, Fabienne; Alfi, Nafiseh; Mirzaei, Masoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m826 - m827
• a: 6.9075 ± 0.0014 Å
• b: 8.471 ± 0.0017 Å
• c: 14.505 ± 0.003 Å
• α: 78.28 ± 0.03°
• β: 83.62 ± 0.03°
• γ: 85.81 ± 0.03°
• Cell volume: 824.8 ± 0.3 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: 0.0411
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes