Information card for entry 4515990

Structure parameters

• Formula: C12 H21 I N2 Ni
• Calculated formula: C12 H21 I N2 Ni
• SMILES: [Ni]1(I)([N](CC[N]1(C)C)(C)C)c1ccccc1
• Title of publication: Roles of Hydrogen Bonding in Proton Transfer to κ^P,κ^N,κ^P-N(CH₂CH₂P <i> ⁱ </i> Pr₂)₂-Ligated Nickel Pincer Complexes.
• Authors of publication: Wellala, Nadeesha P. N.; Luebking, John D.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 4986 - 5001
• a: 18.8225 ± 0.0005 Å
• b: 18.8225 ± 0.0005 Å
• c: 8.3226 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2948.58 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No