Information card for entry 4347792

Structure parameters

• Formula: C36 H36 N6 Re
• Calculated formula: C36 H36 N6 Re
• SMILES: c1cc(cc2[n]1[Re]13([n]4ccc(cc4c4cc(cc[n]34)C)C)([n]3ccc(cc3c3cc(cc[n]13)C)C)[n]1ccc(cc21)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: 18.3091 ± 0.001 Å
• b: 18.3091 ± 0.001 Å
• c: 15.383 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4465.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No