Information card for entry 4070673

Structure parameters

• Formula: C28 H39 N2 Ni O P
• Calculated formula: C28 H39 N2 Ni O P
• SMILES: C1(=[O][Ni](N(C(=C1C#N)C)c1c(cccc1C(C)C)C(C)C)(Cc1ccccc1)[P](C)(C)C)C
• Title of publication: Remote Activation of Nickel Complexes by Coordination of B(C6F5)3to an Exocyclic Carbonitrile Functionality
• Authors of publication: Boardman, Brycelyn M.; Valderrama, Juan M.; Muñoz, Flor; Wu, Guang; Bazan, Guillermo C.; Rojas, Rene
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1671
• a: 15.268 ± 0.002 Å
• b: 17.585 ± 0.002 Å
• c: 20.729 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5565.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No