Information card for entry 4124182

Structure parameters

• Formula: C79 H82 Cl Cu N4 O15
• Calculated formula: C79 H82 Cl Cu N4 O15
• Title of publication: Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices.
• Authors of publication: Mara, Michael W.; Bowman, David N.; Buyukcakir, Onur; Shelby, Megan L.; Haldrup, Kristoffer; Huang, Jier; Harpham, Michael R.; Stickrath, Andrew B.; Zhang, Xiaoyi; Stoddart, J. Fraser; Coskun, Ali; Jakubikova, Elena; Chen, Lin X.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9670 - 9684
• a: 12.7999 ± 0.0006 Å
• b: 15.1536 ± 0.0008 Å
• c: 36.6934 ± 0.0018 Å
• α: 90°
• β: 94.913 ± 0.003°
• γ: 90°
• Cell volume: 7091.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1582
• Residual factor for significantly intense reflections: 0.1436
• Weighted residual factors for significantly intense reflections: 0.3309
• Weighted residual factors for all reflections included in the refinement: 0.3362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No