Information card for entry 7023061

Structure parameters

• Formula: C21 H16 Cl N2 O6 Re
• Calculated formula: C21 H16 Cl N2 O6 Re
• SMILES: [Re]12(=O)(OC(=O)c3[n]1ccc1c3cccc1)(OC(=O)c1[n]2ccc2c1cccc2)Cl.CO
• Title of publication: Oxorhenium(V) complexes of quinoline and isoquinoline carboxylic acids‒synthesis, structural characterization and catalytic application in epoxidation reactions.
• Authors of publication: Machura, Barbara; Wolff, Mariusz; Benoist, Eric; Schachner, Jörg A; Mösch-Zanetti, Nadia C
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8827 - 8837
• a: 34.8747 ± 0.0014 Å
• b: 7.8393 ± 0.0003 Å
• c: 15.807 ± 0.0006 Å
• α: 90°
• β: 98.721 ± 0.004°
• γ: 90°
• Cell volume: 4271.6 ± 0.3 ų
• Cell temperature: 295 ± 0.2 K
• Ambient diffraction temperature: 295 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No