Information card for entry 7050042

Structure parameters

• Formula: C29 H11 Cl3 F20 O P2 Re
• Calculated formula: C26 H4 Cl3 F20 O P2 Re
• SMILES: [Re]1(Cl)(Cl)(Cl)([P](CC[P]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=O
• Title of publication: Synthesis, characterization and structural investigation of new rhenium-oxo complexes containing bidentate phosphine ligands: an exploration of chirality and conformation in chelate rings of small and large bite angle ligands
• Authors of publication: Parr, Maria L.; Perez-Acosta, Carmen; Faller, J. W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 613
• a: 26.7896 ± 0.0005 Å
• b: 26.7896 ± 0.0005 Å
• c: 22.2608 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15976.2 ± 0.5 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections: 0.866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No