Information card for entry 7028726

Structure parameters

• Formula: C33 H29 Cl2 N3 O2 P Re
• Calculated formula: C33 H29 Cl2 N3 O2 P Re
• SMILES: [Re]1([n]2c(C(=O)O1)cccc2)(=Nc1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.N#CC
• 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: 22.0403 ± 0.0007 Å
• b: 9.7351 ± 0.0003 Å
• c: 14.5013 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3111.46 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No