Information card for entry 4085014

Structure parameters

• Formula: C33 H43 N3 O3 Re
• Calculated formula: C33 H43 N3 O3 Re
• SMILES: [Re]1([N](c2c(cccc2C(C)C)C(C)C)=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)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: 18.305 ± 0.005 Å
• b: 18.305 ± 0.005 Å
• c: 19.061 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6387 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No