Information card for entry 4109043

Structure parameters

• Formula: C53 H31 B F20 N3 O3 Re
• Calculated formula: C53 H31 B F20 N3 O3 Re
• SMILES: [Re]123(=O)(Oc4ccccc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2O1)=Nc1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Re]123(=O)(Oc4ccccc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2O1)=Nc1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis of Cationic Rhenium(VII) Oxo Imido Complexes and Their Tunability Towards Oxygen Atom Transfer
• Authors of publication: Elon A. Ison; Jeanette E. Cessarich; Nicholas E. Travia; Phillip E. Fanwick; Mahdi M. Abu-Omar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1167 - 1178
• a: 12.3585 ± 0.0008 Å
• b: 13.2595 ± 0.0005 Å
• c: 16.1042 ± 0.0011 Å
• α: 106.938 ± 0.003°
• β: 103.032 ± 0.003°
• γ: 90.219 ± 0.003°
• Cell volume: 2452.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No