Information card for entry 1569003

Structure parameters

• Formula: C24 H52 Cl6 Cu4 N8 O12 P6
• Calculated formula: C24 H52 Cl6 Cu4 N8 O12 P6
• SMILES: c1c(ccc(c1)[NH3+])[NH3+].c1(ccc(cc1)[NH3+])[NH3+].[Cl]1[Cu]234(O[PH2]=O)[Cl][Cu]564(O[PH2]=O)[Cl][Cu]45(O[PH2]=O)([Cl][Cu]134(O[PH2]=O)[Cl]6)[Cl]2.c1(ccc(cc1)[NH3+])[NH3+].O=[PH2][O-].[O-][PH2]=O.c1c(ccc(c1)[NH3+])[NH3+]
• Title of publication: Photophysical studies for Cu(i)-based halides: broad excitation bands and highly efficient single-component warm white-light-emitting diodes.
• Authors of publication: Zhou, Shuigen; Chen, Yihao; Li, Kailei; Liu, Xiaowei; Zhang, Ting; Shen, Wei; Li, Ming; Zhou, Lei; He, Rongxing
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5415 - 5424
• a: 13.6165 ± 0.0006 Å
• b: 25.2859 ± 0.001 Å
• c: 13.6152 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4687.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No