Information card for entry 7043060

Structure parameters

• Formula: C37 H45 N2 Ni O4 P
• Calculated formula: C37 H45 N2 Ni O4 P
• SMILES: [Ni]12([P](CCN3C=1N(C=C3)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)[CH](C(=O)OCC)=[CH]2C(=O)OCC
• Title of publication: Phosphine-functionalized NHC Ni(II) and Ni(0) complexes: synthesis, characterization and catalytic properties
• Authors of publication: Rull, Silvia; Rama, Raquel J.; Álvarez, Eleuterio; Fructos, Manuel R.; Belderrain, Tomas R.; Nicasio, M. Carmen
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.7746 ± 0.0004 Å
• b: 11.0588 ± 0.0005 Å
• c: 18.2168 ± 0.0008 Å
• α: 83.689 ± 0.002°
• β: 82.032 ± 0.002°
• γ: 79.558 ± 0.002°
• Cell volume: 1715.1 ± 0.13 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No