Information card for entry 4120305

Structure parameters

• Formula: C43 H51 Ni P3
• Calculated formula: C43 H51 Ni P3
• SMILES: [Ni]12([P](c3c(C=2c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Activation of Water, Ammonia, and Other Small Molecules by PCcarbeneP Nickel Pincer Complexes
• Authors of publication: Dmitry V. Gutsulyak; Warren E. Piers; Javier Borau-Garcia; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11776 - 11779
• a: 12.1978 ± 0.0004 Å
• b: 18.9664 ± 0.0005 Å
• c: 16.8785 ± 0.0005 Å
• α: 90°
• β: 107.626 ± 0.0013°
• γ: 90°
• Cell volume: 3721.49 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No