Information card for entry 4338463

Structure parameters

• Formula: C42 H36 Er N5 O13 P2 S
• Calculated formula: C42 H36 Er N5 O13 P2 S
• SMILES: [Er]12345([O]=N(=O)O1)([O]=N(=O)O2)([O]=P(c1ccccc1)(Cc1cccc2c1S(=O)(=[O]4)c1c(cccc21)CP(=[O]3)(c1ccccc1)c1ccccc1)c1ccccc1)[O]=N(=O)O5.N#CC.N#CC
• 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: 15.4086 ± 0.0008 Å
• b: 12.6936 ± 0.0005 Å
• c: 23.8809 ± 0.0012 Å
• α: 90°
• β: 108.487 ± 0.002°
• γ: 90°
• Cell volume: 4429.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No