Information card for entry 7038267

Structure parameters

• Formula: C74 H60 Br N2 O5 P3 Re2 S
• Calculated formula: C74 H60 Br N2 O5 P3 Re2 S
• SMILES: [Re]1(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2ccccc2c2sc3ccccc3[n]12)=Nc1ccc(cc1)C.[Re](=O)(=O)(=O)[O-].P(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.6599 ± 0.0003 Å
• b: 17.448 ± 0.0004 Å
• c: 18.3654 ± 0.0005 Å
• α: 99.887 ± 0.002°
• β: 107.017 ± 0.002°
• γ: 108.687 ± 0.002°
• Cell volume: 3235.76 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No