Information card for entry 7203997

Structure parameters

• Formula: C14 H9 N O3
• Calculated formula: C14 H9 N O3
• SMILES: O1C(=O)C(=C([O-])[n+]2ccccc12)c1ccccc1
• Title of publication: Mesoionic pyridopyrimidinylium and pyridooxazinylium olates and non-mesoionic pyridopyrimidinones. Structures in the solid state, solution, and matrices †
• Authors of publication: Plüg, Carsten; Wallfisch, Bianca; Gade Andersen, Heidi; Bernhardt, Paul V.; Baker, Lisa-Jane; Clark, George R.; Wah Wong, Ming; Wentrup, Curt
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 2096
• a: 7.318 ± 0.002 Å
• b: 11.984 ± 0.001 Å
• c: 12.378 ± 0.003 Å
• α: 90°
• β: 90.71 ± 0.01°
• γ: 90°
• Cell volume: 1085.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No