Information card for entry 1557956

Structure parameters

• Formula: C84 H48 F6 N12 O12 Ru3
• Calculated formula: C84 H48 F6 N12 O12 Ru3
• SMILES: [Ru]1234(OC(=O)c5[n]2c(ccc5)c2[n]3c(ccc2)C(=O)O1)[n]1ccc(F)c(c2ccc(c3c(F)cc[n](c3)[Ru]356(OC(=O)c7[n]5c(ccc7)c5[n]6c(ccc5)C(=O)O3)[n]3ccc(F)c(c5ccc(c6c(F)cc[n]([Ru]789(OC(=O)c%10[n]8c(ccc%10)c8[n]9c(ccc8)C(=O)O7)[n]7ccc(F)c(c8ccc(c9c(F)cc[n]4c9)cc8)c7)c6)cc5)c3)cc2)c1
• Title of publication: Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation
• Authors of publication: Meza-Chincha, Ana-Lucia; Lindner, Joachim O.; Schindler, Dorothee; Schmidt, David; Krause, Ana-Maria; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 7654 - 7664
• a: 15.9552 ± 0.0003 Å
• b: 18.9386 ± 0.0004 Å
• c: 21.0317 ± 0.0004 Å
• α: 65.145 ± 0.001°
• β: 87.292 ± 0.001°
• γ: 76.631 ± 0.001°
• Cell volume: 5601.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No