Information card for entry 2100377

Structure parameters

• Chemical name: 3-[Methoxy-(2-nitro-phenyl)-methyl]-2-oxo-3H-imidazo[1,2-a]pyridinium bromide
• Formula: C15 H14 Br N3 O4
• Calculated formula: C15 H14 Br N3 O4
• SMILES: [Br-].[n+]12c(NC(=O)[C@H]2[C@@H](c2c(N(=O)=O)cccc2)OC)cccc1
• Title of publication: Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP
• Authors of publication: Plutecka, A.; Hoffmann, M.; Rychlewska, U.; Kucybała, Z.; Pączkowski, J.; Pyszka, I.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 135 - 142
• a: 7.359 ± 0.001 Å
• b: 12.987 ± 0.003 Å
• c: 8.159 ± 0.002 Å
• α: 90°
• β: 105.95 ± 0.03°
• γ: 90°
• Cell volume: 749.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No