Information card for entry 4511787

Structure parameters

• Formula: C12 H12 Ca N2 O8
• Calculated formula: C12 H12 Ca N2 O8
• SMILES: C(=O)(c1ccn(cc1)=O)[O-].[Ca+2].[O-]C(=O)c1ccn(cc1)=O.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: 7.9541 ± 0.0002 Å
• b: 9.8412 ± 0.0003 Å
• c: 8.8672 ± 0.0003 Å
• α: 90°
• β: 95.5 ± 0.003°
• γ: 90°
• Cell volume: 690.91 ± 0.04 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: 0.0409
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No