Information card for entry 7109231

Structure parameters

• Formula: C60 H72 N5 O U
• Calculated formula: C60 H72 N5 O U
• SMILES: [U]123456([N](=C(C)c7[n]1c(ccc7)C(=[N]2c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)(=Nc1ccccc1)(=Nc1ccccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O1CCCC1.c1(ccccc1)C
• Title of publication: Multi-electron reduction facilitated by a trianionic pyridine(diimine) ligand
• Authors of publication: Dennis P. Cladis; John J. Kiernicki; Phillip E. Fanwick; Suzanne C. Bart
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4169
• a: 18.661 ± 0.0007 Å
• b: 22.0109 ± 0.0008 Å
• c: 26.2485 ± 0.0007 Å
• α: 90°
• β: 90.9021 ± 0.0018°
• γ: 90°
• Cell volume: 10780.1 ± 0.6 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No