Information card for entry 7044960

Structure parameters

• Formula: C56 H63 N3 Ni O P
• Calculated formula: C56 H63 N3 Ni O P
• SMILES: [Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
• 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: 18.99247 ± 0.00014 Å
• b: 11.96944 ± 0.00009 Å
• c: 20.99341 ± 0.00016 Å
• α: 90°
• β: 91.1551 ± 0.0007°
• γ: 90°
• Cell volume: 4771.45 ± 0.06 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No