Information card for entry 1507133

Structure parameters

• Formula: C12 H18 B2 Co F4 N6 O4
• Calculated formula: C12 H18 B2 Co F4 N6 O4
• SMILES: [Co]123([N]4O[B](F)(F)O[N]2=C(C(=[N]1O[B](F)(F)O[N]3=C(C=4C)C)C)C)([N]#CC)[N]#CC
• Title of publication: The Hydrogen Catalyst Cobaloxime: A Multifrequency EPR and DFT Study of Cobaloxime's Electronic Structure.
• Authors of publication: Niklas, Jens; Mardis, Kristy L.; Rakhimov, Rakhim R.; Mulfort, Karen L.; Tiede, David M.; Poluektov, Oleg G.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 9
• Pages of publication: 2943 - 2957
• a: 8.55 ± 0.0017 Å
• b: 11.73 ± 0.002 Å
• c: 9.75 ± 0.0019 Å
• α: 90°
• β: 115.12 ± 0.03°
• γ: 90°
• Cell volume: 885.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No