Information card for entry 2018406

Structure parameters

• Chemical name: Bis(methanol-κ<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5- diyl)diphenolato-κ^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI) methanol monosolvate
• Formula: C17 H21 N3 O7 U
• Calculated formula: C17 H21 N3 O7 U
• SMILES: [U]12([n]3c(n[nH]c3c3c(O2)cccc3)c2c(O1)cccc2)([OH]C)([OH]C)(=O)=O.OC
• Title of publication: Bis(methanol-κ<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)diphenolato-κ^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI) methanol monosolvate
• Authors of publication: Raspertova, Ilona; Doroschuk, Roman; Khomenko, Dmytro; Lampeka, Rostislav
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m61 - m63
• a: 11.0737 ± 0.0011 Å
• b: 18.0705 ± 0.0017 Å
• c: 20.1156 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4025.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes