Information card for entry 4329000

Structure parameters

• Formula: C38 H35 N3 O7 U
• Calculated formula: C38 H35 N3 O7 U
• SMILES: C1(=CC(c2ccccc2)=[O][U]2(=O)(=O)(O1)([O]=C(C=C(c1ccccc1)O2)c1ccccc1)[O]=C(n1cccn1)N(CC)CC)c1ccccc1
• Title of publication: Steric Effects on Uranyl Complexation: Synthetic, Structural, and Theoretical Studies of Carbamoyl Pyrazole Compounds of the Uranyl(VI) Ion
• Authors of publication: Debasish Das; Shanmugaperumal Kannan; Dilip K. Maity; Michael G. B. Drew
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4869 - 4876
• a: 10.275 ± 0.0005 Å
• b: 21.6295 ± 0.001 Å
• c: 15.8792 ± 0.0007 Å
• α: 90°
• β: 100.913 ± 0.004°
• γ: 90°
• Cell volume: 3465.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No