Information card for entry 7104416

Structure parameters

• Formula: C16 H11 F6 Mn N3 O3 P S
• Calculated formula: C16 H11 F6 Mn N3 O3 P S
• SMILES: [Mn]1([n]2ccccc2c2cccc[n]12)(=C1NC=CS1)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metal-induced tautomerization of oxazole and thiazole molecules to heterocyclic carbenes.
• Authors of publication: Ruiz, Javier; Perandones, Bernabé F
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 2741 - 2743
• a: 8.6199 ± 0.0003 Å
• b: 10.039 ± 0.0003 Å
• c: 11.5074 ± 0.0003 Å
• α: 78.487 ± 0.001°
• β: 80.485 ± 0.002°
• γ: 84.597 ± 0.002°
• Cell volume: 960.41 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No