Information card for entry 7033552

Structure parameters

• Formula: C46 H57 N3 Ni O3 P2
• Calculated formula: C46 H57 N3 Ni O3 P2
• SMILES: C12c3c(cccc3)[P](C(C)C)(C(C)C)[Ni]2(NC(=O)c2ccccc2)[P](c2c1cccc2)(C(C)C)C(C)C.C(=O)(c1ccccc1)N.C(=O)(c1ccccc1)N
• 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: 11.0173 ± 0.0004 Å
• b: 24.8752 ± 0.0007 Å
• c: 17.1986 ± 0.0009 Å
• α: 90°
• β: 90.358 ± 0.001°
• γ: 90°
• Cell volume: 4713.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No