Information card for entry 7056039

Structure parameters

• Formula: C40 H24 N10 O6 U
• Calculated formula: C40 H24 N10 O6 U
• SMILES: c1(C2=[O][U]3(=O)(=O)([O]=C(c4ccc(cc4)c4cc(nc(c4)c4nccnc4)c4nccnc4)O3)O2)ccc(cc1)c1cc(nc(c1)c1nccnc1)c1nccnc1
• Title of publication: Two uranyl heterocyclic carboxyl compounds with fluorescent properties as high sensitivity and selectivity optical detectors for nitroaromatics
• Authors of publication: Li, Shuang; Sun, Li Xian; Ni, Jue Chen; Shi, Zhan; Xing, Yong Heng; Shang, Di; Bai, Feng Ying
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 3073
• a: 9.2837 ± 0.0006 Å
• b: 25.2187 ± 0.0017 Å
• c: 7.4546 ± 0.0005 Å
• α: 90°
• β: 95.478 ± 0.001°
• γ: 90°
• Cell volume: 1737.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0671
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No