Information card for entry 4515980

Structure parameters

• Formula: C22 H39 N Ni P2
• Calculated formula: C22 H39 N Ni P2
• SMILES: [Ni]12([P](C=CN2CC[P]1(C(C)C)C(C)C)(C(C)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: 10.1178 ± 0.0005 Å
• b: 12.3184 ± 0.0006 Å
• c: 18.8095 ± 0.0009 Å
• α: 90°
• β: 96.5365 ± 0.0008°
• γ: 90°
• Cell volume: 2329.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No