Information card for entry 7028731

Structure parameters

• Formula: C44 H40 Cl2 N O P2 Re
• Calculated formula: C44 H40 Cl2 N O P2 Re
• SMILES: [Re](=Nc1ccc(cc1)C)(OC)(Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: p-Tolylimido rhenium(v) complexes - synthesis, X-ray studies, spectroscopic characterization, DFT calculations and catalytic activity.
• Authors of publication: Machura, Barbara; Gryca, Izabela; Małecki, Jan Grzegorz; Alonso, Francisco; Moglie, Yanina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2596 - 2610
• a: 10.2167 ± 0.0003 Å
• b: 13.6809 ± 0.0004 Å
• c: 14.3814 ± 0.0004 Å
• α: 96.458 ± 0.003°
• β: 92.186 ± 0.002°
• γ: 98.091 ± 0.003°
• Cell volume: 1974.52 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No