Information card for entry 4324368

Structure parameters

• Common name: NiCl(IMes)2
• Formula: C42 H48 Cl N4 Ni
• Calculated formula: C42 H48 Cl N4 Ni
• SMILES: [Ni](Cl)(=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C
• Title of publication: HX Addition and Photochemical H2 Elimination by Ni NHC Complexes
• Authors of publication: Chang Hoon Lee; Timothy R. Cook; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 714 - 716
• a: 17.0558 ± 0.001 Å
• b: 18.7976 ± 0.0012 Å
• c: 23.1314 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7416.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No