Information card for entry 7706615

Structure parameters

• Formula: C74 H110 Ce N9 O17 P4
• Calculated formula: C74 H110 Ce N9 O17 P4
• SMILES: [Ce]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)[O]=C1N(NC(=C1P(=[O]4)(OC(C)C)OC(C)C)C)c1ccc(cc1)C.O(CC)CC.N#CC
• 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: 13.1699 ± 0.0001 Å
• b: 18.4488 ± 0.0001 Å
• c: 17.904 ± 0.0001 Å
• α: 90°
• β: 106.073 ± 0.001°
• γ: 90°
• Cell volume: 4180.07 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No