Information card for entry 7028729

Structure parameters

• Formula: C31 H28 Br2 N2 O3 P Re
• Calculated formula: C31 H28 Br2 N2 O3 P Re
• SMILES: [Re]1([n]2c(C(=O)O1)cccc2)(=Nc1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Br)Br.O
• 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: 41.192 ± 0.0003 Å
• b: 8.0922 ± 0.0003 Å
• c: 21.8048 ± 0.0014 Å
• α: 90°
• β: 120.786 ± 0.009°
• γ: 90°
• Cell volume: 6244.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No