Information card for entry 7039241

Structure parameters

• Formula: C16 H22 N4 O6 U
• Calculated formula: C16 H22 N4 O6 U
• SMILES: CC(=[N]1\O[U]21(=O)(=O)([N](=C(\C)c1ccccn1)\O2)([OH]C)[OH]C)/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: 7.5311 ± 0.0004 Å
• b: 8.3134 ± 0.0005 Å
• c: 9.0115 ± 0.0005 Å
• α: 71.652 ± 0.002°
• β: 66.613 ± 0.002°
• γ: 66.9 ± 0.002°
• Cell volume: 467.8 ± 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: 0.0135
• Residual factor for significantly intense reflections: 0.0135
• Weighted residual factors for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No