Information card for entry 7042530

Structure parameters

• Formula: C22 H21 N3 O8 U
• Calculated formula: C22 H21 N3 O8 U
• SMILES: [U]123(=O)(=O)(Oc4ccccc4C=[N]2c2cc(N(=O)=O)ccc2[N]3=Cc2c(O1)cccc2)[OH]C.OC
• 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: 7.7986 ± 0.0002 Å
• b: 11.3229 ± 0.0002 Å
• c: 13.4185 ± 0.0003 Å
• α: 74.707 ± 0.002°
• β: 81.993 ± 0.001°
• γ: 84.047 ± 0.002°
• Cell volume: 1129.01 ± 0.04 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: 0.0423
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No