Information card for entry 7132419

Structure parameters

• Formula: C59 H78 Mo3 N2 S4 U
• Calculated formula: C59 H78 Mo3 N2 S4 U
• SMILES: [U]123456([S]7[Mo]89%10%11%12([S]1[Mo]1%13%14%15%16([S]2[Mo]2%17%18%197([S]81)[c]1([c]%19([c]%18([c]%17([c]21C)C)C)C)C)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)(=Nc1ccccc1)(=Nc1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.Cc1ccccc1
• Title of publication: Molybdenum sulphide clusters as redox-active supports for low-valent uranium.
• Authors of publication: Patra, Kamaless; Brennessel, William W.; Matson, Ellen M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 530 - 533
• a: 11.0151 ± 0.0001 Å
• b: 20.2686 ± 0.0001 Å
• c: 24.6766 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5509.31 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No