Information card for entry 7235051

Structure parameters

• Formula: C31 H23 Cl F6 N5 P Ru
• Calculated formula: C31 H23 Cl F6 N5 P Ru
• SMILES: [Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccc(cc1c1ccccc31)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Modular synthesis of simple cycloruthenated complexes with state-of-the-art performance in p-type DSCs
• Authors of publication: Felix Brunner; Nathalie Marinakis; Cedric Wobill; Markus Willgert; Cathrin D. Ertl; Tatjana Kosmalski; Markus Neuburger; Biljana Bozic-Weber; Thilo Glatzel; Edwin C. Constable; Catherine E. Housecroft
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 9823 - 9833
• a: 12.9459 ± 0.0008 Å
• b: 17.2178 ± 0.001 Å
• c: 14.0795 ± 0.0008 Å
• α: 90°
• β: 110.666 ± 0.002°
• γ: 90°
• Cell volume: 2936.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections included in the refinement: 0.0251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1321
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No