Information card for entry 7029431

Structure parameters

• Formula: C32 H28 Cl2 N4 O2 P Re
• Calculated formula: C32 H28 Cl2 N4 O2 P Re
• SMILES: [Re]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=O)c2[n]1ccnc2)=Nc1ccc(cc1)C.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: 10.4006 ± 0.0004 Å
• b: 10.5121 ± 0.0004 Å
• c: 16.4277 ± 0.0006 Å
• α: 86.211 ± 0.003°
• β: 81.558 ± 0.003°
• γ: 63.957 ± 0.004°
• Cell volume: 1596.22 ± 0.12 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: 0.0306
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No