Information card for entry 7243756

Structure parameters

• Formula: C57 H52 Br Cu N4 O2 P2
• Calculated formula: C57 H52 Br Cu N4 O2 P2
• SMILES: [Br-].[Cu]12([P](CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c3c(ccc4c3[n]2ccc4c2ccccc2)c(c2ccccc2)cc1.OC.OC
• Title of publication: A series of luminescent Cu(i) complexes based on the diphosphine ligand and diimine ligand: weak intermolecular interactions, terahertz spectroscopy and photoproperties
• Authors of publication: Li, Zi-Xi; Kuang, Xiao-Nan; Wang, Guo; Zhu, Ning; Sun, Zhen-Zhou; Han, Hong-Liang; Yang, Yu-Ping; Li, Zhong-Feng; Xin, Xiu-Lan; Jin, Qiong-Hua; Ren, Zhi-Gang
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 47
• Pages of publication: 8323 - 8333
• a: 11.9044 ± 0.0001 Å
• b: 19.1935 ± 0.0002 Å
• c: 21.5471 ± 0.0003 Å
• α: 90°
• β: 105.907 ± 0.001°
• γ: 90°
• Cell volume: 4734.71 ± 0.09 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No