Information card for entry 7052433

Structure parameters

• Formula: C51 H40 Cl5 O P2 Re
• Calculated formula: C51 H40 Cl5 O P2 Re
• SMILES: [Re]1(Cl)(Cl)(Cl)([P](c2c(c3c(cc2)cccc3)c2c([P]1(c1ccccc1)c1ccccc1)ccc1c2cccc1)(c1ccccc1)c1ccccc1)=O.ClCCl.c1ccccc1
• 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: 11.4133 ± 0.0002 Å
• b: 12.1448 ± 0.0002 Å
• c: 17.4349 ± 0.0003 Å
• α: 84.6835 ± 0.0007°
• β: 72.1592 ± 0.0007°
• γ: 75.5004 ± 0.0007°
• Cell volume: 2226.87 ± 0.07 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections: 1.011
• 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