Information card for entry 7039240

Structure parameters

• Formula: C34 H52 N10 O22 U3
• Calculated formula: C34 H52 N10 O22 U3
• SMILES: C(=[N]1\O[U]21(=O)([O]=N(=O)O2)([OH]C)(=O)[OH]C)(c1ncccc1)\C.[U]12(=O)([N](=C(C)\c3ccccn3)/O1)([N](=C(\C)c1ccccn1)\O2)([OH]C)([OH]C)=O.CC(=[N]1\O[U]21(=O)(ON(=[O]2)=O)([OH]C)([OH]C)=O)/c1ccccn1
• Title of publication: Binding of oxime group to uranyl ion.
• Authors of publication: Tsantis, Sokratis T.; Zagoraiou, Eirini; Savvidou, Aikaterini; Raptopoulou, Catherine P.; Psycharis, Vassilis; Szyrwiel, Lukasz; Hołyńska, Małgorzata; Perlepes, Spyros P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9307 - 9319
• a: 8.5148 ± 0.0002 Å
• b: 10.3208 ± 0.0002 Å
• c: 14.439 ± 0.0003 Å
• α: 93.529 ± 0.001°
• β: 100.261 ± 0.001°
• γ: 95.394 ± 0.001°
• Cell volume: 1239.09 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No