Information card for entry 4119966

Structure parameters

• Formula: C44 H32 B F15 N3 O Re
• Calculated formula: C44 H32 B F15 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(cc(cc3C)C)C)Cc3[n]1c(ccc3)CN2c1c(cc(cc1C)C)C
• 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: 11.579 ± 0.0004 Å
• b: 18.3876 ± 0.0006 Å
• c: 19.2215 ± 0.0007 Å
• α: 90.0204 ± 0.0018°
• β: 91.1954 ± 0.0019°
• γ: 90.4654 ± 0.0018°
• Cell volume: 4091.4 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0582
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No