Information card for entry 2213456

Structure parameters

• Common name: zinc methylpyrazinate
• Chemical name: trans-Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^O,N)zinc(II)
• Formula: C12 H14 N4 O6 Zn
• Calculated formula: C12 H14 N4 O6 Zn
• SMILES: C1(=O)O[Zn]2([n]3c1cnc(c3)C)([n]1c(cnc(c1)C)C(=O)O2)([OH2])[OH2]
• Title of publication: <i>trans</i>-Diaquabis(5-methylpyrazine-2-carboxylato-κ^2^<i>O</i>,<i>N</i>)zinc(II)
• Authors of publication: Michał Gryz; Wojciech Starosta; Janusz Leciejewicz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1402 - m1403
• a: 5.1405 ± 0.001 Å
• b: 6.4312 ± 0.0013 Å
• c: 12.234 ± 0.002 Å
• α: 104.67 ± 0.03°
• β: 90.61 ± 0.03°
• γ: 109.44 ± 0.03°
• Cell volume: 366.96 ± 0.15 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: 0.0333
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes