Information card for entry 1554611

Structure parameters

• Chemical name: compound 2
• Formula: C63 H46 Cu F6 N4 O P3
• Calculated formula: C63 H46 Cu F6 N4 O P3
• SMILES: [Cu]12([P](c3c4Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5C(c4ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1c(ccc3c1c1[n]2c(ccc1c1c3c(c2c(c1C#N)cccc2)C#N)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Remarkably long-lived excited states of copper photosensitizers containing an extended π-system based on an anthracene moiety
• Authors of publication: Giereth, Robin; Reim, Immanuel; Frey, Wolfgang; Junge, Henrik; Tschierlei, Stefanie; Karnahl, Michael
• Journal of publication: Sustainable Energy & Fuels
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 692
• a: 11.2628 ± 0.0009 Å
• b: 12.4158 ± 0.0009 Å
• c: 21.9828 ± 0.0019 Å
• α: 83.055 ± 0.004°
• β: 78.448 ± 0.004°
• γ: 87.667 ± 0.003°
• Cell volume: 2989.2 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No