Information card for entry 4338461

Structure parameters

• Formula: C84 H74 N10 O23 P4 Pr2 S2
• Calculated formula: C84 H74 N10 O23 P4 Pr2 S2
• SMILES: [Pr]1234([O]=P(Cc5cccc6c7c(sc56)c(ccc7)CP(=[O]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(ON(=[O]2)=O)(ON(=[O]3)=O)([O]=N(=O)O4)[N]#CC.[Pr]12345([s]6c7c(cccc7c7cccc(c67)CP(=[O]1)(c1ccccc1)c1ccccc1)CP(=[O]2)(c1ccccc1)c1ccccc1)([O]=N(=O)O3)(ON(=[O]4)=O)([O]=N(=O)O5)[OH2].N#CC.N#CC.C(#N)C
• 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: 12.2302 ± 0.0004 Å
• b: 18.6944 ± 0.0006 Å
• c: 20.9282 ± 0.0008 Å
• α: 93.358 ± 0.002°
• β: 105.04 ± 0.002°
• γ: 104.222 ± 0.002°
• Cell volume: 4441 ± 0.3 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: 0.0822
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No