Information card for entry 7045511

Structure parameters

• Formula: C50 H46 Br6 O4 P4 Se2
• Calculated formula: C50 H46 Br6 O4 P4 Se2
• SMILES: [OH+]=P(CP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.Br[Se](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: 13.0635 ± 0.0003 Å
• b: 9.5315 ± 0.0002 Å
• c: 20.8476 ± 0.0005 Å
• α: 90°
• β: 90.676 ± 0.002°
• γ: 90°
• Cell volume: 2595.65 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No