Information card for entry 4338459

Structure parameters

• Formula: C40 H34 Cl4 O4 P2 S
• Calculated formula: C40 H34 Cl4 O4 P2 S
• SMILES: S1(=O)(=O)c2c(c3cccc(c13)CP(=O)(c1ccccc1)c1ccccc1)cccc2CP(=O)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and lanthanide coordination chemistry of phosphine oxide decorated dibenzothiophene and dibenzothiophene sulfone platforms.
• Authors of publication: Rosario-Amorin, Daniel; Ouizem, Sabrina; Dickie, Diane A.; Paine, Robert T.; Cramer, Roger E.; Hay, Benjamin P.; Podair, Julien; Delmau, Lætitia H
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5698 - 5711
• a: 8.9081 ± 0.0004 Å
• b: 10.2099 ± 0.0005 Å
• c: 11.4562 ± 0.0005 Å
• α: 91.404 ± 0.003°
• β: 97.115 ± 0.003°
• γ: 114.544 ± 0.003°
• Cell volume: 937.17 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No