Information card for entry 1544406

Structure parameters

• Formula: C37 H38 Cl Co F5 N4 O2.5 U
• Calculated formula: C37 H38 Cl Co F5 N4 O2.5 U
• SMILES: [U]123(Cl)(=O)(=O)n4c(C(=c5[n]1c(C=[N]3C(C)(C)C)cc5)c1c(F)c(F)c(F)c(F)c1F)ccc4C=[N]2C(C)(C)C.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]6[cH]7[cH]8[cH]51.O1CCCC1
• 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: 16.0945 ± 0.0002 Å
• b: 28.2241 ± 0.0004 Å
• c: 19.2594 ± 0.0003 Å
• α: 90°
• β: 105.247 ± 0.002°
• γ: 90°
• Cell volume: 8440.7 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0451
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No