Information card for entry 7048472

Structure parameters

• Formula: C14 H28 Cl2 N4 Ni O9 S2
• Calculated formula: C14 H26 Cl2 N4 Ni O9.0155 S2
• Title of publication: Sulfur substitution in a Ni(cyclam) derivative results in lower overpotential for CO₂ reduction and enhanced proton reduction.
• Authors of publication: Gerschel, P.; Warm, K.; Farquhar, E. R.; Englert, U.; Reback, M. L.; Siegmund, D.; Ray, K.; Apfel, U.-P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 5923 - 5932
• a: 12.3784 ± 0.0002 Å
• b: 19.1075 ± 0.0003 Å
• c: 21.1751 ± 0.0003 Å
• α: 90°
• β: 90.0587 ± 0.0007°
• γ: 90°
• Cell volume: 5008.34 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No