Information card for entry 4085007

Structure parameters

• Formula: C21 H14 Br F6 N2 O3 Re
• Calculated formula: C21 H14 Br F6 N2 O3 Re
• SMILES: [Re]1(Br)([N](=C(C(=[N]1c1c(cccc1)C(F)(F)F)C)C)c1c(cccc1)C(F)(F)F)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Spectroscopy, and Electrochemistry of (α-Diimine)M(CO)3Br, M = Mn, Re, Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction.
• Authors of publication: Vollmer, Matthew V.; Machan, Charles W.; Clark, Melissa L.; Antholine, William E.; Agarwal, Jay; Schaefer, 3rd, Henry F; Kubiak, Clifford P.; Walensky, Justin R.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 3 - 12
• a: 8.4089 ± 0.0009 Å
• b: 10.42 ± 0.0011 Å
• c: 14.368 ± 0.002 Å
• α: 101.578 ± 0.001°
• β: 101.608 ± 0.001°
• γ: 107.949 ± 0.001°
• Cell volume: 1125.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0138
• Residual factor for significantly intense reflections: 0.0131
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No