Information card for entry 7121053

Structure parameters

• Formula: C50 H43 F12 N7 P2 Ru
• Calculated formula: C50 H43 F12 N7 P2 Ru
• SMILES: [Ru]123([n]4ccccc4c4[n]1cc(cc4)C#Cc1cc4c5ccccc5n(c4cc1)CCCCCC)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Novel ruthenium and iridium complexes of N-substituted carbazole as triplet photosensitisers.
• Authors of publication: Wang, Junsi; Lu, Yue; McCarthy, William; Conway-Kenny, Robert; Twamley, Brendan; Zhao, Jianzhang; Draper, Sylvia M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1073 - 1076
• a: 9.9192 ± 0.0003 Å
• b: 12.735 ± 0.0004 Å
• c: 19.0381 ± 0.0006 Å
• α: 86.0585 ± 0.0019°
• β: 80.675 ± 0.002°
• γ: 83.0251 ± 0.0018°
• Cell volume: 2352.61 ± 0.13 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: 0.064
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No