Information card for entry 1568466

Structure parameters

• Formula: C60 Br19 N6 Pb3 Zn2
• Calculated formula: C60 Br19 N6 Pb3 Zn2
• SMILES: C1CC[N+](CC1)(C)CCCC.[Br]1[Pb]23(Br)([Br][Pb]45([Br][Pb]1([Br]24)([Br]35)(Br)Br)(Br)Br)Br.Br[Zn](Br)([Br-])[Br-].C1CCCC[N+]1(C)CCCC.C1CCCC[N+]1(C)CCCC.C1CCCC[N+]1(C)CCCC.C1CCCC[N+]1(C)CCCC.C1CCCC[N+]1(C)CCCC.Br[Zn](Br)([Br-])[Br-]
• Title of publication: Regulating the coordination geometry of polyhedra in zero-dimensional metal halides for tunable emission.
• Authors of publication: Zhang, Zhipeng; Liao, Jin-Feng; Xing, Guichuan
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5241 - 5248
• a: 15.1977 ± 0.0002 Å
• b: 15.1977 ± 0.0002 Å
• c: 31.6698 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6334.78 ± 0.15 ų
• Cell temperature: 149.98 ± 0.1 K
• Ambient diffraction temperature: 149.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No