Information card for entry 4002856

Structure parameters

• Chemical name: tris(butane-1,4-bis(dimethylsulfonium)) dodecabromotriplumbate
• Formula: C24 H60 Br12 Pb3 S6
• Calculated formula: C24 H60 Br12 Pb3 S6
• SMILES: [Pb]1234([Br][Pb]([Br]1)([Br]2)(Br)(Br)Br)[Br][Pb](Br)([Br]3)(Br)([Br]4)Br.[S+](CCCC[S+](C)C)(C)C.[S+](CCCC[S+](C)C)(C)C.[S+](CCCC[S+](C)C)(C)C
• Title of publication: Broadband Emission with a Massive Stokes Shift from Sulfonium Pb‒Br Hybrids
• Authors of publication: Smith, Matthew D.; Watson, Brian L.; Dauskardt, Reinhold H.; Karunadasa, Hemamala I.
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 7083
• a: 22.1968 ± 0.0011 Å
• b: 11.207 ± 0.0006 Å
• c: 21.0031 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5224.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No