Information card for entry 4131251

Structure parameters

• Formula: C18 H22 Cl2 N4 Ni O8 S2
• Calculated formula: C18 H22 Cl2 N4 Ni O8 S2
• SMILES: [Ni]123([S](Cc4[n]2cccc4)CC[S]1Cc1[n]3cccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Visible-Light-Driven Photocatalytic CO₂ Reduction by a Ni(II) Complex Bearing a Bioinspired Tetradentate Ligand for Selective CO Production.
• Authors of publication: Hong, Dachao; Tsukakoshi, Yuto; Kotani, Hiroaki; Ishizuka, Tomoya; Kojima, Takahiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 19
• Pages of publication: 6538 - 6541
• a: 14.414 ± 0.005 Å
• b: 11.965 ± 0.005 Å
• c: 32.171 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.231 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5442 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No