Information card for entry 4347791

Structure parameters

• Formula: C55 H57 Cl2 N3 O4 P2 Re
• Calculated formula: C55 H57 Cl2 N3 O4 P2 Re
• SMILES: [Re]12(Cl)([n]3ccccc3c3cccc([n]13)c1cccc[n]21)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].OC.OC.OC.OC
• 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: 17.64 ± 0.002 Å
• b: 22.476 ± 0.002 Å
• c: 25.573 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10139.1 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No