Information card for entry 7041445

Structure parameters

• Formula: C41 H36 Cu I N2 P2
• Calculated formula: C41 H36 Cu I N2 P2
• SMILES: I[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(N)cc1
• Title of publication: A series of pure-blue-light emitting Cu(i) complexes with thermally activated delayed fluorescence: structural, photophysical, and computational studies.
• Authors of publication: Huang, Chun-Hua; Wen, Meng; Wang, Chun-Ya; Lu, Yong-Feng; Huang, Xi-He; Li, Hao-Hong; Wu, Shu-Ting; Zhuang, Nai-Feng; Hu, Xiao-Lin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1413 - 1419
• a: 10.694 ± 0.002 Å
• b: 19.225 ± 0.004 Å
• c: 20.708 ± 0.004 Å
• α: 115.96 ± 0.03°
• β: 102.47 ± 0.03°
• γ: 90.49 ± 0.03°
• Cell volume: 3711.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1517
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No