Information card for entry 4337857

Structure parameters

• Formula: C42 H38 Cl F6 N8 P Ru S
• Calculated formula: C42 H38 Cl F6 N8 P Ru S
• SMILES: [Ru]123(Cl)([n]4ccccc4c4cc(cc([n]14)c1cccc[n]21)c1ccc(cc1)SC)[n]1cccc2c1c1c(ccc[n]31)c(c2C)C.N#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Effect of Substituents on the Water Oxidation Activity of [Ru(II)(terpy)(phen)Cl](+) Procatalysts.
• Authors of publication: Wanniarachchi, Dakshika C.; Heeg, Mary Jane; Verani, Cláudio N
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3311
• a: 8.8581 ± 0.0007 Å
• b: 15.4618 ± 0.0011 Å
• c: 16.0397 ± 0.0012 Å
• α: 103.24 ± 0.004°
• β: 105.443 ± 0.004°
• γ: 91.864 ± 0.004°
• Cell volume: 2051 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1837
• Residual factor for significantly intense reflections: 0.1212
• Weighted residual factors for significantly intense reflections: 0.3099
• Weighted residual factors for all reflections included in the refinement: 0.3483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No