Information card for entry 4120303

Structure parameters

• Formula: C25 H38 Ni O P2
• Calculated formula: C25 H38 Ni O P2
• SMILES: [Ni]12([P](c3c(C2c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)O
• 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: 11.0019 ± 0.0002 Å
• b: 13.3559 ± 0.0003 Å
• c: 17.3433 ± 0.0003 Å
• α: 90°
• β: 107.829 ± 0.0012°
• γ: 90°
• Cell volume: 2426.04 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No