Information card for entry 4347681

Structure parameters

• Common name: chloro-2,2'-{(2,2-dimethylpropane-1,3-diyl)bis[nitrilo(E)me- thylylidene]}bis(4,6-di-tert-butyl-phenolato)-oxo-rhenium(V)
• Chemical name: chloro-2,2'-{(2,2-dimethylpropane-1,3-diyl)bis[nitrilo(E)me- thylylidene]}bis(4,6-di-tert-butyl-benzenolato)-oxo-rhenium(V)
• Formula: C35 H52 Cl N2 O3 Re
• Calculated formula: C35 H52 Cl N2 O3 Re
• SMILES: [Re]123(=O)(Cl)[N](=Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)CC(C[N]1=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: Oxidorhenium(V) Complexes with Tetradentate Iminophenolate Ligands: Influence of Ligand Flexibility on the Coordination Motif and Oxygen-Atom-Transfer Activity.
• Authors of publication: Zwettler, Niklas; Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5973 - 5982
• a: 16.4474 ± 0.0005 Å
• b: 11.7992 ± 0.0004 Å
• c: 18.4902 ± 0.0005 Å
• α: 90°
• β: 101.602 ± 0.0011°
• γ: 90°
• Cell volume: 3515.01 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0204
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No