Information card for entry 1554612

Structure parameters

• Chemical name: 'compound 2''
• Formula: C48 H28 Cu F6 N8 P
• Calculated formula: C48 H28 Cu F6 N8 P
• SMILES: [Cu]12([n]3c(ccc4c3c3[n]1c(ccc3c1c4c(c3c(c1C#N)cccc3)C#N)C)C)[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: 8.1362 ± 0.0005 Å
• b: 10.6863 ± 0.0007 Å
• c: 22.4625 ± 0.0013 Å
• α: 86.186 ± 0.004°
• β: 81.28 ± 0.004°
• γ: 87.085 ± 0.005°
• Cell volume: 1924.5 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No