Information card for entry 4515977

Structure parameters

• Formula: C16 H34 Br N Ni P2
• Calculated formula: C16 H34 Br N Ni P2
• SMILES: [Ni]12(Br)[P](CCN2C=C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• 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: 10.7169 ± 0.0009 Å
• b: 14.4134 ± 0.0012 Å
• c: 13.8384 ± 0.0011 Å
• α: 90°
• β: 100.691 ± 0.0015°
• γ: 90°
• Cell volume: 2100.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.0333 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No