Information card for entry 7125996

Structure parameters

• Formula: C46 H50 Cl6 Co N4 Ni S2
• Calculated formula: C46 H50 Cl6 Co N4 Ni S2
• SMILES: [Ni]123N(c4c(S1)ccc(Cl)c4)[C@H](c1ncccc1)[C@H](N3c1c(S2)ccc(Cl)c1)c1ncccc1.[Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.ClCCl.ClCCl.[Ni]123N(c4c(S1)ccc(Cl)c4)[C@@H](c1ncccc1)[C@@H](N3c1c(S2)ccc(Cl)c1)c1ncccc1.[Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.ClCCl.ClCCl
• Title of publication: Photocatalytic and electrocatalytic hydrogen production using nickel complexes supported by hemilabile and non-innocent ligands.
• Authors of publication: Inoue, Satoshi; Yan, Yin-Nan; Yamanishi, Katsunori; Kataoka, Yusuke; Kawamoto, Tatsuya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 19
• Pages of publication: 2829 - 2832
• a: 10.1761 ± 0.0003 Å
• b: 12.4123 ± 0.0004 Å
• c: 19.1814 ± 0.0005 Å
• α: 96.674 ± 0.002°
• β: 91.868 ± 0.002°
• γ: 96.713 ± 0.003°
• Cell volume: 2387.24 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0527
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No