Information card for entry 4338465

Structure parameters

• Formula: C39 H38 N3 O16 P2 Pr S
• Calculated formula: C39 H38 N3 O16 P2 Pr S
• SMILES: [Pr]1234([O]=P(c5cccc6c7cccc(P(=O)(c8ccccc8)c8ccccc8)c7S(=[O]1)(=O)c56)(c1ccccc1)c1ccccc1)(ON(=[O]2)=O)([O]=N(=O)O3)(ON(=[O]4)=O)([OH]C)[OH]C.OC
• 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: 12.3875 ± 0.0003 Å
• b: 13.2484 ± 0.0003 Å
• c: 14.997 ± 0.0004 Å
• α: 105.651 ± 0.001°
• β: 90.799 ± 0.001°
• γ: 112.328 ± 0.001°
• Cell volume: 2173.47 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No