Information card for entry 7050043

Structure parameters

• Formula: C39 H32 Cl3 O2 P2 Re
• Calculated formula: C39 H32 Cl3 O2 P2 Re
• SMILES: [Re]1(Cl)(Cl)(Cl)([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=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: 17.2122 ± 0.0002 Å
• b: 14.1969 ± 0.0002 Å
• c: 28.0146 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6845.64 ± 0.17 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 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: 0.101
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections: 0.96
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No