Information card for entry 7044959

Structure parameters

• Formula: C44 H51 F6 N2 Ni O P2
• Calculated formula: C44 H51 F6 N2 Ni O P2
• SMILES: [Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)=C1N(c2c(cc(cc2C)C)C)CCCN1c1c(C)cc(C)cc1C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mono- and dinuclear Ni(i) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh₃)Br].
• Authors of publication: Blackaby, William J. M.; Sabater, Sara; Poulten, Rebecca C.; Page, Michael J.; Folli, Andrea; Krewald, Vera; Mahon, Mary F.; Murphy, Damien M.; Richards, Emma; Whittlesey, Michael K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 769 - 782
• a: 11.427 ± 0.0002 Å
• b: 14.7 ± 0.0003 Å
• c: 12.866 ± 0.0003 Å
• α: 90°
• β: 104.368 ± 0.001°
• γ: 90°
• Cell volume: 2093.59 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No