Information card for entry 4511786

Structure parameters

• Formula: C6 H4 Li N O3
• Calculated formula: C6 H4 Li N O3
• 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: 13.5472 ± 0.0006 Å
• b: 8.7132 ± 0.0005 Å
• c: 10.7662 ± 0.0004 Å
• α: 90°
• β: 99.987 ± 0.004°
• γ: 90°
• Cell volume: 1251.58 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No