Information card for entry 7033549

Structure parameters

• Formula: C37 H53 Br Ni P2
• Calculated formula: C37 H53 Br Ni P2
• SMILES: C12c3c(cccc3)[P](C3CCCCC3)(C3CCCCC3)[Ni]2(Br)[P](c2c1cccc2)(C1CCCCC1)C1CCCCC1
• 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: 9.2153 ± 0.0004 Å
• b: 9.6712 ± 0.0004 Å
• c: 20.4152 ± 0.0007 Å
• α: 82.351 ± 0.001°
• β: 85.353 ± 0.004°
• γ: 68.282 ± 0.003°
• Cell volume: 1674.27 ± 0.12 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: 0.0824
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No