Information card for entry 4110655

Structure parameters

• Formula: C47 H42 F12 N6 O5 Os P2
• Calculated formula: C47 H42 F12 N6 O5 Os P2
• SMILES: [Os]123([n]4c(cc(c5ccccc45)C(=O)OCC)c4[n]1c1c(c(c4)C(=O)OCC)cccc1)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Toward Exceeding the Shockley-Queisser Limit: Photoinduced Interfacial Charge Transfer Processes that Store Energy in Excess of the Equilibrated Excited State
• Authors of publication: Paul G. Hoertz; Aaron Staniszewski; Andras Marton; Gerard T. Higgins; Christopher D. Incarvito; Arnold L. Rheingold; Gerald J. Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8234 - 8245
• a: 19.0259 ± 0.0011 Å
• b: 13.9453 ± 0.0008 Å
• c: 19.247 ± 0.0012 Å
• α: 90°
• β: 112.889 ± 0.001°
• γ: 90°
• Cell volume: 4704.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No