Information card for entry 4120307

Structure parameters

• Formula: C50 H78 N2 Ni2 P4
• Calculated formula: C50 H78 N2 Ni2 P4
• SMILES: [Ni]123([Ni]4([P](c5c([C@H]4c4c([P](C(C)C)C(C)C)cccc4)cccc5)(C(C)C)C(C)C)([NH2]1)[NH2]2)[P](c1c([C@H]3c2c([P](C(C)C)C(C)C)cccc2)cccc1)(C(C)C)C(C)C.[Ni]123([Ni]4([P](c5c([C@@H]4c4c([P](C(C)C)C(C)C)cccc4)cccc5)(C(C)C)C(C)C)([NH2]1)[NH2]2)[P](c1c([C@@H]3c2c([P](C(C)C)C(C)C)cccc2)cccc1)(C(C)C)C(C)C
• 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: 11.9265 ± 0.0003 Å
• b: 13.362 ± 0.0003 Å
• c: 16.6181 ± 0.0004 Å
• α: 81.9352 ± 0.0012°
• β: 73.8259 ± 0.0013°
• γ: 87.8959 ± 0.0013°
• Cell volume: 2518.31 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No