Information card for entry 7706614

Structure parameters

• Formula: C53 H75 Ce N7 O12 P3
• Calculated formula: C53 H75 Ce N7 O12 P3
• SMILES: [Ce]123(Oc4n(nc(c4P(=[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)[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: 11.6391 ± 0.0003 Å
• b: 13.3055 ± 0.0003 Å
• c: 20.5728 ± 0.0003 Å
• α: 91.504 ± 0.002°
• β: 90.766 ± 0.002°
• γ: 111.16 ± 0.002°
• Cell volume: 2969.26 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• 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: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No