Information card for entry 7038268

Structure parameters

• Formula: C38 H30 Br2 N2 O2 P Re
• Calculated formula: C38 H30 Br2 N2 O2 P Re
• SMILES: [Re]1(Br)(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2c(c3oc4c([n]13)cccc4)cccc2)=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: 10.0301 ± 0.0003 Å
• b: 22.6557 ± 0.0007 Å
• c: 17.543 ± 0.0004 Å
• α: 90°
• β: 122.839 ± 0.002°
• γ: 90°
• Cell volume: 3349.41 ± 0.18 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: 0.0424
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No