Information card for entry 4132993

Structure parameters

• Chemical name: PyPbCl_HCN
• Formula: C65 H143 Cl15 N8 Pb4
• Calculated formula: C65 H143 Cl15 N8 Pb4
• SMILES: [Pb]123([Cl][Pb]45(Cl)(Cl)[Cl][Pb](Cl)(Cl)([Cl]14)([Cl]25)[Cl]3)(Cl)Cl.[Pb](Cl)(Cl)([Cl-])[Cl-].[N+]1(CCCC1)(C)CCCC.[N+]1(C)(CCCC1)CCCC.[N+]1(C)(CCCC)CCCC1.[N+]1(CCCC)(CCCC1)C.[N+]1(C)(CCCC1)CCCC.[N+]1(C)(CCCC1)CCCC.[N+]1(CCCC)(CCCC1)C.N#CC
• Title of publication: Blue Emitting Single Crystalline Assembly of Metal Halide Clusters.
• Authors of publication: Zhou, Chenkun; Lin, Haoran; Worku, Michael; Neu, Jennifer; Zhou, Yan; Tian, Yu; Lee, Sujin; Djurovich, Peter; Siegrist, Theo; Ma, Biwu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13181 - 13184
• a: 14.8756 ± 0.0005 Å
• b: 17.3356 ± 0.0005 Å
• c: 18.8823 ± 0.0005 Å
• α: 84.622 ± 0.002°
• β: 73.131 ± 0.003°
• γ: 77.478 ± 0.002°
• Cell volume: 4546.5 ± 0.2 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.1952
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No