Information card for entry 4085009

Structure parameters

• Formula: C27 H31 N3 O3 Re
• Calculated formula: C27 H31 N3 O3 Re
• SMILES: [Re]1([N](=C(C(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)([N]#CC)(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: 11.805 ± 0.004 Å
• b: 10.482 ± 0.003 Å
• c: 21.688 ± 0.007 Å
• α: 90°
• β: 102.942 ± 0.005°
• γ: 90°
• Cell volume: 2615.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No