Information card for entry 7029435

Structure parameters

• Formula: C34 H28.5 Cl2 N3.5 O2 P Re
• Calculated formula: C34 H28.5 Cl2 N3.5 O2 P Re
• SMILES: [Re]1([n]2[nH]c3c(c2C(=O)O1)cccc3)(=Nc1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.N#CC
• Title of publication: New p-tolylimido rhenium(v) complexes with carboxylate-based ligands: synthesis, structures and their catalytic potential in oxidations with peroxides.
• Authors of publication: Gryca, I.; Machura, B.; Małecki, J G; Shul'pina, Lidia S.; Pombeiro, Armando J. L.; Shul'pin, Georgiy B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 5759 - 5776
• a: 11.0285 ± 0.0004 Å
• b: 20.8676 ± 0.0007 Å
• c: 28.072 ± 0.001 Å
• α: 90°
• β: 90.662 ± 0.003°
• γ: 90°
• Cell volume: 6460 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No