Information card for entry 7042531

Structure parameters

• Formula: C22 H15 N5 O8 U
• Calculated formula: C22 H15 N5 O8 U
• SMILES: [U]123(=O)(=O)(Oc4ccc(N(=O)=O)cc4C=[N]2c2ccccc2[N]3=Cc2c(O1)ccc(N(=O)=O)c2)[N]#CC
• Title of publication: X-Ray crystallographic and computational study on uranyl-salophen complexes bearing nitro groups.
• Authors of publication: Valkonen, Arto; Lombardo, Giuseppe M.; Rissanen, Kari; Punzo, Francesco; Cametti, Massimo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5240 - 5249
• a: 7.8083 ± 0.0001 Å
• b: 12.8964 ± 0.0002 Å
• c: 13.0519 ± 0.0002 Å
• α: 117.715 ± 0.001°
• β: 96.818 ± 0.001°
• γ: 100.027 ± 0.001°
• Cell volume: 1115.29 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No