Information card for entry 7005464

Structure parameters

• Formula: C13 H12 F3 Mo N O6 S
• Calculated formula: C13 H12 F3 Mo N O6 S
• SMILES: [Mo]123([n]4ccccc4C=[O]1)(C#[O])(C#[O])(OS(=O)(=O)C(F)(F)F)[CH2]=[C]2(C3)C
• Title of publication: Pyridine-2-carboxaldehyde as ligand: synthesis and derivatization of carbonyl complexes.
• Authors of publication: Alvarez, Celedonio M.; García-Rodríguez, Raúl; Miguel, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3546 - 3554
• a: 7.834 ± 0.004 Å
• b: 9.046 ± 0.005 Å
• c: 14.035 ± 0.008 Å
• α: 100.666 ± 0.01°
• β: 99.137 ± 0.01°
• γ: 112.88 ± 0.011°
• Cell volume: 870.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No