Information card for entry 1548881

Structure parameters

• Formula: C20 H28 B2 Co F8 N6
• Calculated formula: C20 H28 B2 Co F8 N6
• SMILES: [Co]123([n]4ccccc4C[N]1(CC[N]2(Cc1[n]3cccc1)C)C)([N]#CC)[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: 9.8793 ± 0.0006 Å
• b: 14.9748 ± 0.0008 Å
• c: 17.3244 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2563 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No