Information card for entry 4127656

Structure parameters

• Formula: C43 H36 F6 O6 Ru S2
• Calculated formula: C43 H36 F6 O6 Ru S2
• SMILES: [Ru]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[cH]1[cH]6[c]27[cH]8[cH]9[c]%101Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(cc1)Cc1ccc(cc1)C2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: π-Metalated [1₅]Paracyclophanes: Synthesis and Binding to Oxo-Anions via Anion-π Interactions.
• Authors of publication: Zeng, Hong; Liu, Peiren; Feng, Guoqin; Huang, Feihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16501 - 16511
• a: 7.8009 ± 0.0007 Å
• b: 41.745 ± 0.003 Å
• c: 14.4534 ± 0.0012 Å
• α: 90°
• β: 91.338 ± 0.006°
• γ: 90°
• Cell volume: 4705.4 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.1218
• Weighted residual factors for significantly intense reflections: 0.261
• Weighted residual factors for all reflections included in the refinement: 0.2863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No