Information card for entry 7045525

Structure parameters

• Formula: C52 H48 Br24 P4 Se3
• Calculated formula: C52 H48 Br24 P4 Se3
• SMILES: [P+](Br)(CC[P+](Br)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.Br[Se](Br)(Br)(Br)([Br-])[Br-].Br[Br-]Br.Br[Se](Br)[Br]Br.[P+](Br)(CC[P+](Br)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.Br[Br-]Br.Br[Se](Br)[Br]Br
• Title of publication: Bromination and iodination of diphosphane dichalcogenides.
• Authors of publication: Upmann, Daniel; Jones, Peter G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 2748 - 2758
• a: 8.5395 ± 0.0004 Å
• b: 11.2623 ± 0.0007 Å
• c: 21.3286 ± 0.0008 Å
• α: 90.356 ± 0.004°
• β: 101.185 ± 0.004°
• γ: 105.297 ± 0.004°
• Cell volume: 1937.44 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0668
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No