Information card for entry 4127660

Structure parameters

• Formula: C65 H72 N6 O18 Ru3
• Calculated formula: C65 H72 N6 O18 Ru3
• SMILES: [Ru]123456789%10([c]%11%12[cH]5[cH]4[c]3([cH]2[cH]1%11)Cc1ccc(cc1)C[c]12[Ru]345%11%13%14%15%16%17([cH]1[cH]3[c]4([cH]5[cH]2%11)C[c]12[cH]3[Ru]45%11%18%19%20%21%221([cH]3[c]4([cH]5[cH]2%11)Cc1ccc(cc1)C%12)[cH]1[c]%18([cH]%19[cH]%20[c]%21([cH]%221)C)C(C)C)[cH]1[c]%13(C)[cH]%14[cH]%15[c]%16([cH]%171)C(C)C)[c]1([cH]6[cH]7[c]8([cH]9[cH]%101)C)C(C)C.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• 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: 18.278 ± 0.0014 Å
• b: 20.6817 ± 0.0018 Å
• c: 22.704 ± 0.002 Å
• α: 89.892 ± 0.005°
• β: 76 ± 0.005°
• γ: 86.719 ± 0.005°
• Cell volume: 8313.3 ± 1.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160.62 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: 0.2437
• Residual factor for significantly intense reflections: 0.1376
• Weighted residual factors for significantly intense reflections: 0.3663
• Weighted residual factors for all reflections included in the refinement: 0.4491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No