Information card for entry 1548880

Structure parameters

• Formula: C22 H37 B2 Co F8 N7 O
• Calculated formula: C22 H37 B2 Co F8 N7 O
• SMILES: [Co]123([OH2])([n]4c(N(C)C)cccc4C[N]1(CC[N]2(Cc1[n]3c(N(C)C)ccc1)C)C)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Intramolecular hydrogen-bonding in a cobalt aqua complex and electrochemical water oxidation activity.
• Authors of publication: Khosrowabadi Kotyk, Juliet F.; Hanna, Caitlin M.; Combs, Rebecca L.; Ziller, Joseph W.; Yang, Jenny Y.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 2750 - 2755
• a: 28.1807 ± 0.0018 Å
• b: 13.2001 ± 0.0008 Å
• c: 20.3454 ± 0.0013 Å
• α: 90°
• β: 129.871 ± 0.0006°
• γ: 90°
• Cell volume: 5808.5 ± 0.6 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No