Information card for entry 1557955

Structure parameters

• Formula: C87 H77.33 F6 N12 O23.67 Ru3
• Calculated formula: C87 H77.3322 F6 N12 O23.6661 Ru3
• 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: 23.4927 ± 0.0005 Å
• b: 23.4927 ± 0.0005 Å
• c: 32.5166 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15541.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No