Information card for entry 4324562

Structure parameters

• Formula: C22 H21 Cl N5 O3 Re
• Calculated formula: C22 H21 Cl N5 O3 Re
• SMILES: [Re]12(Cl)(=O)(Oc3c(c4[n]1n(C)cc4)cccc3)Oc1c(c3[n]2n(cc3)C)cccc1.CC#N
• Title of publication: Oxorhenium(V) Complexes with Pyrazole Based Aryloxide Ligands and Application in Olefin Epoxidation
• Authors of publication: Pedro Traar; Jörg A. Schachner; Lisa Steiner; Anna Sachse; Manuel Volpe; Nadia C. Mösch-Zanetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1983 - 1990
• a: 7.8444 ± 0.0016 Å
• b: 10.133 ± 0.002 Å
• c: 27.976 ± 0.006 Å
• α: 90°
• β: 90.36 ± 0.03°
• γ: 90°
• Cell volume: 2223.7 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0227
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No