Information card for entry 7203999

Structure parameters

• Formula: C13 H10 N4 O
• Calculated formula: C13 H10 N4 O
• SMILES: n1c(Nc2ccccn2)cc(=O)n2ccccc12
• 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: 10.868 ± 0.003 Å
• b: 8.703 ± 0.001 Å
• c: 11.834 ± 0.004 Å
• α: 90°
• β: 100.67 ± 0.01°
• γ: 90°
• Cell volume: 1100 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No