Information card for entry 4512458

Structure parameters

• Formula: C15 H25 Cl2 N3 Ni O8 S
• Calculated formula: C15 H25 Cl2 N3 Ni O8 S
• SMILES: [Ni]123[S]4CCC[NH]1[C@H](c1[n]2c([C@H]([NH]3CCC4)C)ccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Dual Homogeneous and Heterogeneous Pathways in Photo- and Electrocatalytic Hydrogen Evolution with Nickel(II) Catalysts Bearing Tetradentate Macrocyclic Ligands
• Authors of publication: Chen, Lingjing; Chen, Gui; Leung, Chi-Fai; Yiu, Shek-Man; Ko, Chi-Chiu; Anxolabéhère-Mallart, Elodie; Robert, Marc; Lau, Tai-Chu
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 356
• a: 8.7289 ± 0.0007 Å
• b: 8.7999 ± 0.0007 Å
• c: 13.9708 ± 0.0011 Å
• α: 93.47 ± 0.007°
• β: 106.608 ± 0.007°
• γ: 93.681 ± 0.007°
• Cell volume: 1022.76 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No