Information card for entry 1550194

Structure parameters

• Formula: C37 H31 N6 Ni
• Calculated formula: C37 H31 N6 Ni
• SMILES: [Ni]12(N(N=C(c3ccc(cc3)C)c3n1c(C(=NN2c1ccccc1)c1ccc(cc1)C)cc3)c1ccccc1)[n]1ccccc1
• 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: 10.8266 ± 0.0007 Å
• b: 12.1078 ± 0.0008 Å
• c: 12.8979 ± 0.0008 Å
• α: 91.267 ± 0.002°
• β: 114.454 ± 0.002°
• γ: 93.084 ± 0.002°
• Cell volume: 1535.01 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No