Information card for entry 2214610

Structure parameters

• Chemical name: 8-Methyl-3,<i>N</i>-bis(trifluoroacetyl)oxazolo[3,2-a]pyridinium-2-imidate
• Formula: C12 H6 F6 N2 O3
• Calculated formula: C12 H6 F6 N2 O3
• SMILES: [n+]12c(c([N-]C(=O)C(F)(F)F)oc1c(C)ccc2)C(=O)C(F)(F)F
• Title of publication: 8-Methyl-3,<i>N</i>-bis(trifluoroacetyl)oxazolo[3,2-<i>a</i>]pyridinium-2-imidate
• Authors of publication: Victor B. Rybakov; Alexander A. Bush; Sergei I. Troyanov; Eugene V. Babaev; Erhard Kemnitz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3620 - o3620
• a: 4.747 ± 0.0009 Å
• b: 10.02 ± 0.002 Å
• c: 13.121 ± 0.003 Å
• α: 87.07 ± 0.02°
• β: 85.54 ± 0.02°
• γ: 79.16 ± 0.02°
• Cell volume: 610.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes