Information card for entry 4511788

Structure parameters

• Formula: C12 H8 Ca N2 O6
• Calculated formula: C12 H8 Ca N2 O6
• SMILES: O=C(c1ccn(cc1)=O)[O-].[Ca+2].C(=O)(c1ccn(cc1)=O)[O-]
• Title of publication: Li+and Ca2+Derivatives of the Isonicotinate-N-oxide Ion Including Single Crystal-to-Single Crystal Transformations
• Authors of publication: White, Keith F.; Abrahams, Brendan F.; Maynard-Casely, Helen; Robson, Richard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4602
• a: 7.0489 ± 0.0006 Å
• b: 10.8422 ± 0.0007 Å
• c: 8.0341 ± 0.0007 Å
• α: 90°
• β: 107.826 ± 0.009°
• γ: 90°
• Cell volume: 584.53 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No