Information card for entry 1567907

Structure parameters

• Formula: C21 H19 Br2 N3 Ni
• Calculated formula: C21 H19 Br2 N3 Ni
• SMILES: c1cc2C(C)=[N](c3ccccc3)[Ni]3([n]2c(c1)C(C)=[N]3c1ccccc1)(Br)Br
• Title of publication: Electrocatalytic hydrogen production from neutral water using an aqueous Ni(ii) pincer complex
• Authors of publication: Norouziyanlakvan, Somayeh; Ferguson, Jonathan; Richeson, Darrin
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 7494 - 7500
• a: 15.9809 ± 0.0005 Å
• b: 8.5994 ± 0.0003 Å
• c: 15.5441 ± 0.0005 Å
• α: 90°
• β: 102.998 ± 0.001°
• γ: 90°
• Cell volume: 2081.43 ± 0.12 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No