Information card for entry 7038263

Structure parameters

• Formula: C56 H47 Br N4 O5 P2 Re2
• Calculated formula: C56 H47 Br N4 O5 P2 Re2
• SMILES: [Re]1([n]2n(nc3ccccc23)c2c(O1)ccc(c2)C)(=Nc1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br.[Re](=O)(=O)(=O)[O-]
• 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: 12.8922 ± 0.0005 Å
• b: 20.9641 ± 0.0006 Å
• c: 20.619 ± 0.0007 Å
• α: 90°
• β: 106.991 ± 0.004°
• γ: 90°
• Cell volume: 5329.5 ± 0.3 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: 0.062
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No