Information card for entry 4119964

Structure parameters

• Formula: C37 H16 B Cl2 F25 N3 O Re
• Calculated formula: C37 H16 B Cl2 F25 N3 O Re
• SMILES: [Re]12(O[B](c3c(c(c(c(c3F)F)F)F)F)(c3c(c(c(c(c3F)F)F)F)F)c3c(c(c(c(c3F)F)F)F)F)(C)N(c3c(c(c(c(c3F)F)F)F)F)CC[N]1(C)CCN2c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• Title of publication: The Electronic Nature of Terminal Oxo Ligands in Transition-Metal Complexes: Ambiphilic Reactivity of Oxorhenium Species
• Authors of publication: Jessica L. Smeltz; Cassandra P. Lilly; Paul D. Boyle; Elon A. Ison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9433 - 9441
• a: 11.234 ± 0.004 Å
• b: 11.375 ± 0.004 Å
• c: 16.729 ± 0.006 Å
• α: 79.254 ± 0.009°
• β: 71.233 ± 0.01°
• γ: 79.984 ± 0.014°
• Cell volume: 1973.6 ± 1.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0505
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No