Information card for entry 4070674

Structure parameters

• Formula: C43 H30 B F15 N2 Ni O
• Calculated formula: C43 H30 B F15 N2 Ni O
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[N]#CC1=C(C)N([Ni]23([CH2]=[C]42C=CC=CC34)[O]=C1C)c1c(cccc1C(C)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: 11.3232 ± 0.0018 Å
• b: 16.038 ± 0.003 Å
• c: 22.489 ± 0.004 Å
• α: 90°
• β: 104.101 ± 0.004°
• γ: 90°
• Cell volume: 3961 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1717
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No