Information card for entry 7119064

Structure parameters

• Formula: C40 H40 Cl4 Cu4 N2 P2
• Calculated formula: C40 H40 Cl4 Cu4 N2 P2
• SMILES: c1(ccccc1[P]1([Cu]23456[Cl][Cu]782[n]2c(cccc2C)[P](c2c(cccc2)C)(c2c(cccc2)C)[Cu]2968([Cl]37)[Cl]4[Cu]59([n]3c1cccc3C)[Cl]2)c1c(cccc1)C)C
• Title of publication: A strongly greenish-blue-emitting Cu4Cl4 cluster with an efficient spin-orbit coupling (SOC): fast phosphorescence versus thermally activated delayed fluorescence
• Authors of publication: Xu-Lin Chen; Rongmin Yu; Xiao-Yuan Wu; Dong Liang; Ji-Hui Jia; Can-Zhong Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6288
• a: 11.1272 ± 0.0003 Å
• b: 13.525 ± 0.0004 Å
• c: 13.4866 ± 0.0004 Å
• α: 90°
• β: 104.147 ± 0.003°
• γ: 90°
• Cell volume: 1968.11 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No