Information card for entry 2227862

Structure parameters

• Chemical name: Acridinium 3-carboxypyrazine-2-carboxylate
• Formula: C19 H13 N3 O4
• Calculated formula: C19 H13 N3 O4
• SMILES: [nH+]1c2ccccc2cc2ccccc12.OC(=O)c1nccnc1C(=O)[O-]
• Title of publication: Acridinium 3-carboxypyrazine-2-carboxylate
• Authors of publication: Attar Gharamaleki, Jafar; Derikvand, Zohreh; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2231
• a: 10.0597 ± 0.0009 Å
• b: 15.0623 ± 0.0012 Å
• c: 20.306 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3076.8 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes