Information card for entry 4515173

Structure parameters

• Formula: C81 H180 Cl19 N9 Pb3 Zn2
• Calculated formula: C81 H180 Cl19 N9 Pb3 Zn2
• SMILES: Cl[Zn](Cl)([Cl-])[Cl-].Cl[Zn](Cl)([Cl-])[Cl-].Cl[Pb]123(Cl)[Cl][Pb]45(Cl)(Cl)[Cl][Pb](Cl)(Cl)([Cl]1)([Cl]24)[Cl]35.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC.C[N+]1(CCCC1)CCCC
• Title of publication: Green Emitting Single-Crystalline Bulk Assembly of Metal Halide Clusters with Near-Unity Photoluminescence Quantum Efficiency
• Authors of publication: Zhou, Chenkun; Lin, Haoran; Neu, Jennifer; Zhou, Yan; Chaaban, Maya; Lee, Sujin; Worku, Michael; Chen, Banghao; Clark, Ronald; Cheng, Wenhao; Guan, Jingjiao; Djurovich, Peter; Zhang, Dongzhou; Lü, Xujie; Bullock, James; Pak, Chongin; Shatruk, Michael; Du, Mao-Hua; Siegrist, Theo; Ma, Biwu
• Journal of publication: ACS Energy Letters
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1579
• a: 14.6247 ± 0.0003 Å
• b: 14.6247 ± 0.0003 Å
• c: 30.1473 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5584.1 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No