Information card for entry 4347794

Structure parameters

• Formula: C45 H45 N6 O Re
• Calculated formula: C45 H45 N6 O Re
• SMILES: [Re]1234([n]5ccccc5c5cccc([n]15)c1cccc[n]21)[n]1ccccc1c1cccc([n]31)c1cccc[n]41.[O-]c1c(cc(cc1C(C)(C)C)C)C(C)(C)C
• Title of publication: Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2'-Bipyridines and 2,2':6,2″-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study.
• Authors of publication: Wang, Mei; Weyhermüller, Thomas; Bill, Eckhard; Ye, Shengfa; Wieghardt, Karl
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 5019 - 5036
• a: 9.3239 ± 0.0009 Å
• b: 15.0576 ± 0.0015 Å
• c: 15.723 ± 0.002 Å
• α: 84.263 ± 0.002°
• β: 80.615 ± 0.002°
• γ: 73.73 ± 0.002°
• Cell volume: 2087.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No