Information card for entry 1544405

Structure parameters

• Formula: C51 H50 Cl3 F5 N4 O2 Ti2 U
• Calculated formula: C51 H50 Cl3 F5 N4 O2 Ti2 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[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl)(O[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]8[cH]7[cH]6[cH]51)Cl)Cl.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: 14.486 ± 0.005 Å
• b: 30.377 ± 0.005 Å
• c: 12.092 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.081 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5086 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No