Information card for entry 7706617

Structure parameters

• Formula: C68 H96 N8 O16 P4 U
• Calculated formula: C68 H96 N8 O16 P4 U
• SMILES: [U]1234(Oc5n(nc(c5P(=[O]1)(OC(C)C)OC(C)C)C)c1ccc(cc1)C)(Oc1n(nc(c1P(=[O]2)(OC(C)C)OC(C)C)C)c1ccc(cc1)C)(Oc1n(nc(c1P(=[O]3)(OC(C)C)OC(C)C)C)c1ccc(cc1)C)Oc1n(nc(c1P(=[O]4)(OC(C)C)OC(C)C)C)c1ccc(cc1)C
• Title of publication: Coordination of trivalent lanthanum and cerium, and tetravalent cerium and actinides (An = Th(IV), U(IV), Np(IV)) by a 4-phosphoryl 1<i>H</i>-pyrazol-5-olate ligand in solution and the solid state.
• Authors of publication: Zhang, Jianfeng; Wenzel, Marco; Schnaars, Kathleen; Hennersdorf, Felix; Schwedtmann, Kai; März, Juliane; Rossberg, André; Kaden, Peter; Kraus, Florian; Stumpf, Thorsten; Weigand, Jan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 3550 - 3558
• a: 32.05395 ± 0.00019 Å
• b: 13.02519 ± 0.00005 Å
• c: 36.6159 ± 0.0002 Å
• α: 90°
• β: 101.112 ± 0.0006°
• γ: 90°
• Cell volume: 15000.9 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0603
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No