Information card for entry 2015955

Structure parameters

• Chemical name: hydrazinium(2+) diaqua(4-oxo-4H-pyran-2,6-dicarboxylato)calcate
• Formula: C14 H14 Ca N2 O14
• Calculated formula: C14 H14 Ca N2 O14
• SMILES: C1(C(O2)=O)=CC(=O)C=C([O]13)C(=O)O[Ca]2314([OH2])([OH2])OC(=O)C2=CC(=O)C=C([O]12)C(=O)O4.[NH3+][NH3+]
• Title of publication: Cationic, neutral and anionic metal(II) complexes derived from 4-oxo-4<i>H</i>-pyran-2,6-dicarboxylic acid (chelidonic acid)
• Authors of publication: Yasodha, Vaduganathan; Govindarajan, Subbaiah; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m207 - m215
• a: 6.4669 ± 0.0002 Å
• b: 7.0797 ± 0.0003 Å
• c: 18.8278 ± 0.0006 Å
• α: 90°
• β: 97.372 ± 0.002°
• γ: 90°
• Cell volume: 854.88 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes