Information card for entry 7023020

Structure parameters

• Formula: C26.62 H29.62 Br2 Cl0.77 N3.62 Zn
• Calculated formula: C26.616 H29.616 Br2 Cl0.768 N3.616 Zn
• Title of publication: Study of an S = 1 Ni(II) pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1H NMR.
• Authors of publication: Luca, Oana R.; Konezny, Steven J.; Paulson, Eric K.; Habib, Fatemah; Luthy, Kurt M.; Murugesu, Muralee; Crabtree, Robert H.; Batista, Victor S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8802 - 8807
• a: 13.0658 ± 0.0002 Å
• b: 14.9486 ± 0.0003 Å
• c: 14.4262 ± 0.001 Å
• α: 90°
• β: 107.768 ± 0.008°
• γ: 90°
• Cell volume: 2683.3 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0504
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No