Information card for entry 2228046

Structure parameters

• Chemical name: Bis(2-amino-4-methylpyrimidin-3-ium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
• Formula: C22 H36 Co N10 O16
• Calculated formula: C22 H36 Co N10 O16
• SMILES: c12c(C(=O)[O-])ncc[n]2[Co]2(OC1=O)([OH2])([n]1c(c(C(=O)[O-])ncc1)C(=O)O2)[OH2].[nH+]1c(C)ccnc1N.O.O.O.c1([nH+]c(ccn1)C)N.O.O.O
• Title of publication: Bis(2-amino-4-methylpyrimidin-3-ium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
• Authors of publication: Eshtiagh-Hosseini, Hossein; Necas, Marek; Alfi, Nafiseh; Mirzaei, Masoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1320 - m1321
• a: 6.588 ± 0.0004 Å
• b: 8.0591 ± 0.0005 Å
• c: 15.0285 ± 0.0008 Å
• α: 98.085 ± 0.005°
• β: 96.94 ± 0.004°
• γ: 91.261 ± 0.005°
• Cell volume: 783.58 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes