Information card for entry 4066605

Structure parameters

• Formula: C22 H30 Cr2 F6 O3
• Calculated formula: C22 H30 Cr2 F6 O3
• SMILES: [c]12([c]3([Cr]452([c]1([c]4([c]35C)C)C)(O[Cr]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(=O)C(F)(F)F)(C(F)(F)F)=O)C)C
• Title of publication: Synthesis and X-ray Structure of a Diamagnetic Oxo-Bridged Trifluoromethyl−Chromium(V) Complex: Structural and Computational Comparisons between CF3and CH3Ligands in Two Different Oxidation States of Chromium
• Authors of publication: Huang, Hui; Rheingold, Arnold L.; Hughes, Russell P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 16
• Pages of publication: 3672
• a: 13.91 ± 0.004 Å
• b: 40.474 ± 0.01 Å
• c: 8.675 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4884 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No