Information card for entry 4024673

Structure parameters

• Chemical name: 4,5,6-trifluoropyridazin-3(2H)-one
• Formula: C4 H F3 N2 O
• Calculated formula: C4 H F3 N2 O
• SMILES: Fc1c(=O)[nH]nc(F)c1F
• Title of publication: Polysubstituted Pyridazinones from Sequential Nucleophilic Substitution Reactions of Tetrafluoropyridazine
• Authors of publication: Graham Pattison; Graham Sandford; Dmitry S. Yufit; Judith A. K. Howard; John A. Christopher; David D. Miller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5533 - 5540
• a: 10.5739 ± 0.0015 Å
• b: 4.9342 ± 0.0007 Å
• c: 9.7643 ± 0.0013 Å
• α: 90°
• β: 100.17 ± 0.04°
• γ: 90°
• Cell volume: 501.4 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No