Information card for entry 1542354

Structure parameters

• Formula: C23 H28 Cl Co F6 N5 O3 P
• Calculated formula: C23 H28 Cl Co F6 N5 O3 P
• SMILES: [Co]123(Cl)([N](O)=C(C(=[N]1CCC[N]2=C(C(=N3=O)C)C)C)C)[n]1ccc(cc1)C(=O)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation
• Authors of publication: Basu, Debashis; Mazumder, Shivnath; Niklas, Jens; Baydoun, Habib; Wanniarachchi, Dakshika; Shi, Xuetao; Staples, Richard J.; Poluektov, Oleg; Schlegel, H. Bernhard; Verani, Cláudio N.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3264
• a: 6.9686 ± 0.0004 Å
• b: 22.9724 ± 0.0013 Å
• c: 17.7667 ± 0.0012 Å
• α: 90°
• β: 96.495 ± 0.001°
• γ: 90°
• Cell volume: 2825.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0788
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No