Information card for entry 7028659

Structure parameters

• Common name: [(EtOH)DiPPImH]2ClNiCl4
• Formula: C68 H100 Cl6 N8 Ni O4
• Calculated formula: C68 H100 Cl6 N8 Ni O4
• SMILES: c1n(c2c(C(C)C)cccc2C(C)C)cc[n+]1CCO.n1(c2c(cccc2C(C)C)C(C)C)c[n+](CCO)cc1.Cl[Ni](Cl)([Cl-])[Cl-].[Cl-].c1n(c2c(C(C)C)cccc2C(C)C)cc[n+]1CCO.n1(c[n+](cc1)c1c(cccc1C(C)C)C(C)C)CCO.[Cl-]
• Title of publication: Synthesis and characterization of oxygen-functionalised-NHC silver(i) complexes and NHC transmetallation to nickel(ii).
• Authors of publication: Hameury, Sophie; de Frémont, Pierre; R Breuil, Pierre-Alain; Olivier-Bourbigou, Hélène; Braunstein, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4700 - 4710
• a: 14.9628 ± 0.0004 Å
• b: 15.0822 ± 0.0003 Å
• c: 16.1788 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3651.1 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 2 21
• Hall space group symbol: P 2ac 2ac
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No