Information card for entry 7045518

Structure parameters

• Formula: C50 H46 Br8 O4 P4 Se3
• Calculated formula: C50 H46 Br8 O4 P4 Se3
• SMILES: O=P(C[P+](c1ccccc1)(c1ccccc1)O)(c1ccccc1)c1ccccc1.[Br-][Se](Br)([Br-])Br.Br[Se]Br.O=P(C[P+](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.Br[Se]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: 10.4803 ± 0.0005 Å
• b: 11.8359 ± 0.0008 Å
• c: 12.1607 ± 0.0006 Å
• α: 68.775 ± 0.006°
• β: 85.723 ± 0.004°
• γ: 86.8 ± 0.005°
• Cell volume: 1401.54 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No