Information card for entry 7038271

Structure parameters

• Formula: C38 H32 Br2 N4 O P Re
• Calculated formula: C38 H32 Br2 N4 O P Re
• SMILES: [Re]1(Br)(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2ccc(cc2n2[n]1c1c(n2)cccc1)C)=Nc1ccc(cc1)C
• Title of publication: p-Tolylimido rhenium(v) complexes with phenolate-based ligands: synthesis, X-ray studies and catalytic activity in oxidation with tert-butylhydroperoxide.
• Authors of publication: Gryca, Izabela; Machura, Barbara; Małecki, Jan Grzegorz; Kusz, Joachim; Shul'pina, Lidia S.; Ikonnikov, Nikolay S.; Shul'pin, Georgiy B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 334 - 351
• a: 10.199 ± 0.0004 Å
• b: 22.6461 ± 0.0008 Å
• c: 14.84 ± 0.0006 Å
• α: 90°
• β: 90.964 ± 0.003°
• γ: 90°
• Cell volume: 3427.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No