Information card for entry 4128268

Structure parameters

• Formula: C20 H44 Br4 N2 Pb
• Calculated formula: C20 H44 Br4 N2 Pb
• SMILES: C1CCCC[N+]1(C)CCCC.Br[Pb](Br)([Br-])[Br-].C1CCCC[N+]1(C)CCCC
• Title of publication: Disphenoidal Zero-Dimensional Lead, Tin, and Germanium Halides: Highly Emissive Singlet and Triplet Self-Trapped Excitons and X-ray Scintillation.
• Authors of publication: Morad, Viktoriia; Shynkarenko, Yevhen; Yakunin, Sergii; Brumberg, Alexandra; Schaller, Richard D.; Kovalenko, Maksym V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 25
• Pages of publication: 9764 - 9768
• a: 20.364 ± 0.0009 Å
• b: 8.4235 ± 0.0002 Å
• c: 18.8888 ± 0.0009 Å
• α: 90°
• β: 123.796 ± 0.007°
• γ: 90°
• Cell volume: 2692.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No