Information card for entry 7044955

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(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[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: 16.0749 ± 0.0001 Å
• b: 14.8045 ± 0.0001 Å
• c: 19.0391 ± 0.0001 Å
• α: 90°
• β: 111.435 ± 0.001°
• γ: 90°
• Cell volume: 4217.55 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.037
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No