Information card for entry 4124145

Structure parameters

• Formula: C48 H46 Cu2 I2 N4 P2
• Calculated formula: C48 H46 Cu2 I2 N4 P2
• SMILES: c1[n](c(cc(n1)C)C)[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[I][Cu]([I]1)([n]1cnc(cc1C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Family of Highly Efficient CuI-Based Lighting Phosphors Prepared by a Systematic, Bottom-up Synthetic Approach.
• Authors of publication: Liu, Wei; Fang, Yang; Wei, George Z.; Teat, Simon J.; Xiong, Kecai; Hu, Zhichao; Lustig, William P.; Li, Jing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9400 - 9408
• a: 9.3886 ± 0.0003 Å
• b: 11.5199 ± 0.0004 Å
• c: 11.5849 ± 0.0004 Å
• α: 79.129 ± 0.002°
• β: 69.089 ± 0.002°
• γ: 72.439 ± 0.002°
• Cell volume: 1111.29 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No