Information card for entry 4329994

Structure parameters

• Formula: C28 H49 B F4 N2 Ni P2
• Calculated formula: C28 H49 B F4 N2 Ni P2
• SMILES: [Ni]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N]#CC.[B](F)(F)(F)[F-].N#CC
• Title of publication: Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen
• Authors of publication: Oana R. Luca; James D. Blakemore; Steven J. Konezny; Jeremy M. Praetorius; Timothy J. Schmeier; Glendon B. Hunsinger; Victor S. Batista; Gary W. Brudvig; Nilay Hazari; Robert H. Crabtree
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8704 - 8709
• a: 10.4927 ± 0.0018 Å
• b: 15.606 ± 0.003 Å
• c: 10.6505 ± 0.0018 Å
• α: 90°
• β: 111.242 ± 0.004°
• γ: 90°
• Cell volume: 1625.5 ± 0.5 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No