Information card for entry 7240928

Structure parameters

• Formula: C16 H26 N4 O4 S2
• Calculated formula: C16 H26 N4 O4 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: 9.294 ± 0.0002 Å
• b: 13.8446 ± 0.0004 Å
• c: 16.1184 ± 0.0004 Å
• α: 90°
• β: 93.793 ± 0.002°
• γ: 90°
• Cell volume: 2069.44 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No