Information card for entry 7033553

Structure parameters

• Formula: C27 H40 Ni O2 P2
• Calculated formula: C27 H40 Ni O2 P2
• SMILES: C12c3c(cccc3)[P](C(C)C)(C(C)C)[Ni]2(OC(=O)C)[P](c2c1cccc2)(C(C)C)C(C)C
• Title of publication: Selective hydration of nitriles to amides catalysed by PCP pincer supported nickel(ii) complexes.
• Authors of publication: Borau-Garcia, J; Gutsulyak, D. V.; Burford, R. J.; Piers, W. E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 27
• Pages of publication: 12082 - 12085
• a: 9.2432 ± 0.0004 Å
• b: 15.3651 ± 0.0005 Å
• c: 9.4633 ± 0.0006 Å
• α: 90°
• β: 103.045 ± 0.003°
• γ: 90°
• Cell volume: 1309.32 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No