Information card for entry 7218994

Structure parameters

• Formula: C11 H26 Cl2 N4 Ni O3
• Calculated formula: C11 H26 Cl2 N4 Ni O3
• SMILES: [Ni]123(Cl)(Cl)[NH]4CC(C[NH]1CC[NH]2CCC[NH]3CC4)C(=O)O.O
• Title of publication: A functionalised nickel cyclam catalyst for CO2 reduction: electrocatalysis, semiconductor surface immobilisation and light-driven electron transfer.
• Authors of publication: Neri, Gaia; Walsh, James J.; Wilson, Calum; Reynal, Anna; Lim, Jason Y. C.; Li, Xiaoe; White, Andrew J. P.; Long, Nicholas J.; Durrant, James R.; Cowan, Alexander J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 1562 - 1566
• a: 6.66207 ± 0.00009 Å
• b: 17.0552 ± 0.0002 Å
• c: 15.01109 ± 0.00019 Å
• α: 90°
• β: 102.416 ± 0.0013°
• γ: 90°
• Cell volume: 1665.71 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No