Information card for entry 1554396

Structure parameters

• Formula: C12 H26 Cl2 N2 Ni O7
• Calculated formula: C12 H26 Cl2 N2 Ni O7
• SMILES: [Ni]1(Cl)([OH2])([OH2])([OH2])[n]2c(c3[n]1cc(cc3)C)ccc(c2)C.O.O.O.[Cl-].O
• Title of publication: Nickel catalyzed regio- and stereoselective arylation and methylation of allenamides via coupling reactions. An experimental and computational study
• Authors of publication: Liu, Yang; Cerveri, Alessandro; De Nisi, Assunta; Monari, Magda; Nieto Faza, Olalla; Lopez, Carlos Silva; Bandini, Marco
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 3231
• a: 6.9966 ± 0.001 Å
• b: 12.0579 ± 0.0017 Å
• c: 12.9998 ± 0.0018 Å
• α: 63.724 ± 0.003°
• β: 88.61 ± 0.003°
• γ: 86.344 ± 0.003°
• Cell volume: 981.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No