Information card for entry 4125600

Structure parameters

• Formula: C76 H70 F12 N6 P2 Ru
• Calculated formula: C66 H46 F12 N6 P2 Ru
• SMILES: [Ru]123([n]4c5ccc(c4)c4ccc(cc4)c4ccc(cc4)c4ccc(cc4)c4ccc(cc4)c4ccc(cc4)c4ccc(cc4)c4ccc5[n]1c4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 2,2'-Bipyridyl-Embedded Cycloparaphenylenes as a General Strategy To Investigate Nanohoop-Based Coordination Complexes.
• Authors of publication: Van Raden, Jeff M.; Louie, Shayan; Zakharov, Lev N.; Jasti, Ramesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2936 - 2939
• a: 17.6487 ± 0.0016 Å
• b: 20.6724 ± 0.0019 Å
• c: 18.2635 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6663.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.3092
• Weighted residual factors for all reflections included in the refinement: 0.3449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No