Information card for entry 4512378

Structure parameters

• Formula: C29 H45 N11 O2 S5 U
• Calculated formula: C29 H45 N11 O2 S5 U
• SMILES: [U](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)(=O)=O.n1(c[n+](cc1)CCCC)C.n1(c[n+](cc1)CCCC)C.n1(c[n+](cc1)CCCC)C
• Title of publication: Crystallization in Ionic Liquids: Synthesis, Properties, and Polymorphs of Uranyl Salts
• Authors of publication: Qu, Feng; Zhu, Qian-Qian; Liu, Chun-Li
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6421
• a: 16.7336 ± 0.0007 Å
• b: 17.8778 ± 0.0007 Å
• c: 14.9349 ± 0.0008 Å
• α: 90°
• β: 110.211 ± 0.005°
• γ: 90°
• Cell volume: 4192.8 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No