Information card for entry 4515988

Structure parameters

• Formula: C41 H60 B N Ni P2
• Calculated formula: C41 H60 B N Ni P2
• SMILES: [Ni]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)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: 17.6124 ± 0.0013 Å
• b: 12.9737 ± 0.001 Å
• c: 18.4955 ± 0.0013 Å
• α: 90°
• β: 112.686 ± 0.0013°
• γ: 90°
• Cell volume: 3899.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.0333 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No