Information card for entry 7240929

Structure parameters

• Formula: C20 H27 Cl N4 O8 S2 U
• Calculated formula: C20 H27 Cl N4 O8 S2 U
• SMILES: [U]123(OC(=[O]1)C)([O]=C(O3)C)(=O)(=O)[O]=C(O2)C.S(Cc1c2ccccc2c(cc1)CSC(=[NH2+])N)C(=[NH2+])N.[Cl-]
• Title of publication: New uranium(VI) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
• Authors of publication: Grabias, Ewelina; Tarasiuk, Bogdan; Dołęga, Anna; Majdan, Marek
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.442 ± 0.006 Å
• b: 7.5206 ± 0.0015 Å
• c: 29.72 ± 0.01 Å
• α: 90°
• β: 96.79 ± 0.03°
• γ: 90°
• Cell volume: 2761.4 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No