Information card for entry 1542355

Structure parameters

• Formula: C21 H34 Cl3 Co F6 N5 O2 P
• Calculated formula: C20 H32 Cl Co F6 N5 O2 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(C)(C)C.[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: 28.715 ± 0.004 Å
• b: 28.715 ± 0.004 Å
• c: 7.0017 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5773.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No