Information card for entry 7240927

Structure parameters

• Formula: C14 H18 Cl2 N4 S2
• Calculated formula: C14 H18 Cl2 N4 S2
• 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: 8.3086 ± 0.0004 Å
• b: 27.7798 ± 0.0016 Å
• c: 15.6569 ± 0.0007 Å
• α: 90°
• β: 104.734 ± 0.003°
• γ: 90°
• Cell volume: 3495 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No