Information card for entry 7127105

Structure parameters

• Common name: 2-detp
• Chemical name: [MesPDIMe]U(N-detp)3
• Formula: C57 H70 N6 U
• Calculated formula: C57 H70 N6 U
• SMILES: CC1c2cccc3C(C)=[N](c4c(cc(cc4C)C)C)[U]([N]=1c1c(cc(cc1C)C)C)([n]23)(=Nc1c(cccc1CC)CC)(=Nc1c(cccc1CC)CC)=Nc1c(cccc1CC)CC
• Title of publication: Insight into geometric preferences in uranium(VI) mixed tris(imido) systems.
• Authors of publication: Raghavan, Adharsh; Anderson, Nickolas H.; Tatebe, Caleb J.; Stanley, Dalton A.; Zeller, Matthias; Bart, Suzanne C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11138 - 11141
• a: 14.6346 ± 0.0005 Å
• b: 21.6509 ± 0.0007 Å
• c: 15.5875 ± 0.0005 Å
• α: 90°
• β: 90.829 ± 0.003°
• γ: 90°
• Cell volume: 4938.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No