Information card for entry 7240778

Structure parameters

• Formula: C32 H38 N2 O12 U
• Calculated formula: C32 H38 N2 O12 U
• SMILES: [U]123(=O)([O]=C(c4ccc(cc4)OC)O3)([O]=C(O1)c1ccc(cc1)OC)([O]=C(c1ccc(OC)cc1)O2)=O.n1(CC)cc[nH+]c1.CC(C)O
• Title of publication: Variability of structural motifs in the crystal structure of U(VI) complexes with p-methoxybenzoic acid
• Authors of publication: Andreev, Grigory; Budantseva, Nina; Levtsova, Anastasiya
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.4519 ± 0.0004 Å
• b: 28.081 ± 0.0011 Å
• c: 13.1169 ± 0.0005 Å
• α: 90°
• β: 103.668 ± 0.003°
• γ: 90°
• Cell volume: 3382.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No