Information card for entry 1544404

Structure parameters

• Formula: C37 H36 Cl F5 N4 O2 U
• Calculated formula: C37 H36 Cl F5 N4 O2 U
• SMILES: CC(C)(C)[N]1=Cc2ccc3C(c4c(c(c(c(c4F)F)F)F)F)=c4ccc5C=[N](C(C)(C)C)[U]1(n23)([n]45)(=O)(=O)Cl.c1ccccc1.c1ccccc1
• Title of publication: Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin.
• Authors of publication: Pankhurst, James R.; Bell, Nicola L.; Zegke, Markus; Platts, Lucy N.; Lamfsus, Carlos Alvarez; Maron, Laurent; Natrajan, Louise S.; Sproules, Stephen; Arnold, Polly L.; Love, Jason B.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 108 - 116
• a: 24.5647 ± 0.0002 Å
• b: 8.4279 ± 0.0001 Å
• c: 16.8859 ± 0.0001 Å
• α: 90°
• β: 91.172 ± 0.001°
• γ: 90°
• Cell volume: 3495.14 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 119.96 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No