Information card for entry 7038265

Structure parameters

• Formula: C42 H36 Cl2 N4 O P Re S
• Calculated formula: C42 H36 Cl2 N4 O P Re S
• SMILES: [Re]1([n]2c3ccccc3sc2c2ccccc2O1)(=Nc1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.CC#N.CC#N
• 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: 10.4203 ± 0.0004 Å
• b: 11.1922 ± 0.0004 Å
• c: 17.5181 ± 0.0006 Å
• α: 80.298 ± 0.003°
• β: 86.888 ± 0.003°
• γ: 74.343 ± 0.003°
• Cell volume: 1939.04 ± 0.13 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: 0.0645
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0883
• 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