Information card for entry 4512756

Structure parameters

• Formula: C36 H22 Br12 N6 O20 U2
• Calculated formula: C36 H22 Br12 N6 O20 U2
• SMILES: C1(=[O][U]2(O1)([O]=C(c1cc(Br)nc(c1)Br)O[U]1([O]=C(O1)c1cc(nc(Br)c1)Br)([O]=C(c1cc(nc(Br)c1)Br)O2)([OH2])(=O)=O)([OH2])(=O)=O)c1cc(nc(Br)c1)Br.n1c(Br)cc(cc1Br)C(=O)O.O.n1c(Br)cc(cc1Br)C(=O)O.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: 9.5038 ± 0.0005 Å
• b: 11.1204 ± 0.0006 Å
• c: 13.0924 ± 0.0006 Å
• α: 89.259 ± 0.004°
• β: 86.419 ± 0.004°
• γ: 88.384 ± 0.005°
• Cell volume: 1380.35 ± 0.12 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: 0.0305
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No