Information card for entry 1550191

Structure parameters

• Formula: C52 H56 Co N5 Ni
• Calculated formula: C52 H56 Co N5 Ni
• SMILES: [Ni]12n3c(C(=NN1c1ccccc1)c1ccc(C)cc1)ccc3C(=NN2c1ccccc1)c1ccc(cc1)C.[Co]12345678([c]9([c]6([c]2([c]4([c]89C)C)C)C)C)[c]2([c]1([c]5(C)[c]7([c]32C)C)C)C
• Title of publication: Reversible Homolytic Activation of Water via Metal-Ligand Cooperativity in a T-Shaped Ni(II) Complex
• Authors of publication: Chang, Mu-Chieh; Jesse, Kate A.; Filatov, Alexander S.; Anderson, John S.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.6597 ± 0.0007 Å
• b: 16.9613 ± 0.0011 Å
• c: 12.2584 ± 0.0008 Å
• α: 90°
• β: 116.63 ± 0.002°
• γ: 90°
• Cell volume: 2167.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No