Information card for entry 7241985

Structure parameters

• Formula: C40 H30 Cl4 N4 O5 Ru
• Calculated formula: C40 H30 Cl4 N4 O5 Ru
• SMILES: [Ru]123(OC(=O)c4[n]2c(ccc4)c2[n]3c(ccc2)C(=O)O1)([n]1cc2cc3ccccc3cc2cc1)[n]1ccc2cc3ccccc3cc2c1.ClCCl.ClCCl.O
• Title of publication: Dispersion forces drive water oxidation in molecular ruthenium catalysts
• Authors of publication: Johansson, Mikael P.; Niederegger, Lukas; Rauhalahti, Markus; Hess, Corinna R.; Kaila, Ville R. I.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 425 - 432
• a: 12.78 ± 0.004 Å
• b: 14.131 ± 0.005 Å
• c: 24.436 ± 0.008 Å
• α: 90°
• β: 101.067 ± 0.01°
• γ: 90°
• Cell volume: 4331 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0981
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No