Information card for entry 4511785

Structure parameters

• Formula: C6 H6 Li N O4
• Calculated formula: C6 H6 Li N O4
• 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: 7.9669 ± 0.0005 Å
• b: 9.9375 ± 0.0007 Å
• c: 8.7046 ± 0.0005 Å
• α: 90°
• β: 90.186 ± 0.005°
• γ: 90°
• Cell volume: 689.15 ± 0.08 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No