Information card for entry 7705876

Structure parameters

• Formula: C50 H44 Cl2 F6 N7 O8 P Ru
• Calculated formula: C50 H44 Cl2 F6 N7 O8 P Ru
• SMILES: [Ru]123([n]4c(c5[n]1ccc(c5)C(=O)OC)cc(C(=O)OC)cc4)([n]1ccc(cc1c1[n]2ccc(C(=O)OC)c1)C(=O)OC)[n]1c(n(c2c1cccc2)c1ccccc1)c1ccc(N(C)C)cc31.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated Ru(II) complexes with tunable redox and optical properties for dye-sensitized solar cells.
• Authors of publication: Lavrova, Maria A.; Mishurinskiy, Sergey A.; Smirnov, Daniil E.; Kalle, Paulina; Krivogina, Ekaterina V.; Kozyukhin, Sergey A.; Emets, Viktor V.; Mariasina, Sofia S.; Dolzhenko, Vladimir D.; Bezzubov, Stanislav I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 46
• Pages of publication: 16935 - 16945
• a: 11.3865 ± 0.0004 Å
• b: 14.9295 ± 0.0005 Å
• c: 18.3394 ± 0.0006 Å
• α: 77.595 ± 0.001°
• β: 84.106 ± 0.001°
• γ: 77.856 ± 0.001°
• Cell volume: 2971.28 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0812
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No