Information card for entry 4324367

Structure parameters

• Common name: NiHCl(IMes)2
• Formula: C42 H49 Cl N4 Ni
• Calculated formula: C42 H49 Cl N4 Ni
• SMILES: [NiH](Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(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: 17.067 ± 0.003 Å
• b: 18.815 ± 0.003 Å
• c: 23.195 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7448 ± 2 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: 0.0999
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No