Information card for entry 2232853

Structure parameters

• Chemical name: [<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-κ<i>O</i>)-1-(2- oxidobenzylidene-κ<i>O</i>)isothiosemicarbazidato- κ^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-κ<i>O</i>)dioxidouranium(VI) ethanol monosolvate
• Formula: C22 H27 N3 O7 S U
• Calculated formula: C22 H27 N3 O7 S U
• SMILES: [U]123(=O)(=O)([OH]CC)Oc4ccccc4C=[N]1N=C(SCC=C)[N]2=Cc1c(O3)cc(O)cc1.OCC
• Title of publication: [<i>S</i>-Allyl-4-(4-hydroxy-2-oxidobenzylidene-κ<i>O</i>)-1-(2-oxidobenzylidene-κ<i>O</i>)isothiosemicarbazidato-κ^2^<i>N</i>^1^,<i>N</i>^4^](ethanol-κ<i>O</i>)dioxidouranium(VI) ethanol monosolvate
• Authors of publication: Takjoo, Reza; Dutkiewicz, Grzegorz; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1824 - m1825
• a: 12.0152 ± 0.0004 Å
• b: 17.6609 ± 0.0004 Å
• c: 13.1076 ± 0.0003 Å
• α: 90°
• β: 109.195 ± 0.003°
• γ: 90°
• Cell volume: 2626.79 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No