Information card for entry 2020387

Structure parameters

• Chemical name: Aqua(nitrato-κ<i>O</i>)dioxido{2-[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-κ<i>N</i>^4^]phenolato-κ<i>O</i>}uranium(VI) acetonitrile monosolvate monohydrate
• Formula: C15 H16 N6 O8 U
• Calculated formula: C15 H16 N6 O8 U
• SMILES: [U]12(Oc3ccccc3c3[n]1c(n[nH]3)c1[n]2cccc1)(=O)(=O)([OH2])ON(=O)=O.N#CC.O
• Title of publication: Crystal structure of aqua(nitrato-κ<i>O</i>)dioxido{2-[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-κ<i>N</i>^4^]phenolato-κ<i>O</i>}uranium(VI) acetonitrile monosolvate monohydrate
• Authors of publication: Vashchenko, Oleksandr; Raspertova, Ilona; Dyakonenko, Viktoriya; Shishkina, Svitlana; Khomenko, Dmytro; Doroschuk, Roman; Lampeka, Rostislav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 111 - 113
• a: 12.0962 ± 0.0003 Å
• b: 7.87839 ± 0.00017 Å
• c: 20.4041 ± 0.0004 Å
• α: 90°
• β: 94.829 ± 0.002°
• γ: 90°
• Cell volume: 1937.58 ± 0.07 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes