Information card for entry 4022027

Structure parameters

• Chemical name: 5-methyl-2-phenyl-4-(trichlorophoshoranylidene)- 2,4-dihydro-3H-pyrazol-3-one
• Formula: C10 H8 Cl3 N2 O P
• Calculated formula: C10 H8 Cl3 N2 O P
• SMILES: ClP(Cl)(Cl)=C1C(=O)N(N=C1C)c1ccccc1
• Title of publication: A Representative of P,P,P-Trihalogenylides: Synthesis and Structure
• Authors of publication: Anatoliy P. Marchenko; Georgyi N. Koidan; Aleksandr N. Kostyuk; Andrei A. Tolmachev; Evgenij G. Kapustin; Aleksandr M. Pinchuk
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8633 - 8636
• a: 12.028 ± 0.004 Å
• b: 12.923 ± 0.005 Å
• c: 16.482 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2561.8 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections: 0.1308
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1512
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No