Information card for entry 7029893

Structure parameters

• Formula: C74 H63.2 Cl O1.1 P2 Pt
• Calculated formula: C74 H63.2 Cl O1.1 P2 Pt
• Title of publication: Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells.
• Authors of publication: Gauthier, Sébastien; Caro, Bertrand; Robin-Le Guen, Françoise; Bhuvanesh, Nattamai; Gladysz, John A.; Wojcik, Laurianne; Le Poul, Nicolas; Planchat, Aurélien; Pellegrin, Yann; Blart, Errol; Jacquemin, Denis; Odobel, Fabrice
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11233 - 11242
• a: 10.4357 ± 0.001 Å
• b: 10.9498 ± 0.001 Å
• c: 27.725 ± 0.003 Å
• α: 91.852 ± 0.007°
• β: 93.653 ± 0.007°
• γ: 110.591 ± 0.007°
• Cell volume: 2954.6 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No