Information card for entry 4512755

Structure parameters

• Formula: C36 H22 Cl12 N6 O20 U2
• Calculated formula: C36 H22 Cl12 N6 O20 U2
• SMILES: c1(C2=[O][U]3(O2)([O]=C(O[U]2([O]=C(c4cc(nc(c4)Cl)Cl)O2)([O]=C(O3)c2cc(nc(c2)Cl)Cl)([OH2])(=O)=O)c2cc(nc(c2)Cl)Cl)([OH2])(=O)=O)cc(nc(c1)Cl)Cl.Clc1nc(cc(C(=O)O)c1)Cl.O.c1c(C(=O)O)cc(nc1Cl)Cl.O
• Title of publication: Halogen Bonded Three-Dimensional Uranyl‒Organic Compounds with Unprecedented Halogen‒Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution
• Authors of publication: Mei, Lei; Wang, Cong-zhi; Wang, Lin; Zhao, Yu-liang; Chai, Zhi-fang; Shi, Wei-qun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1395
• a: 9.3767 ± 0.0004 Å
• b: 10.8827 ± 0.0005 Å
• c: 12.9208 ± 0.0005 Å
• α: 88.646 ± 0.003°
• β: 86.652 ± 0.003°
• γ: 89.268 ± 0.004°
• Cell volume: 1315.78 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No