Information card for entry 1550042

Structure parameters

• Formula: C64 H80 Cl12 N8 Zn2
• Calculated formula: C62 H76 Cl8 N8 Zn2
• SMILES: [Zn]1(Cl)([Cl][Zn](Cl)(Cl)[Cl]1)Cl.n1(c([n+](cc1)C1CCCCC1)C(=N\c1ccc(cc1)C)/N(CN(C(=N\c1ccc(cc1)C)\c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(cc1)C)c1ccc(cc1)C)C1CCCCC1.C(Cl)Cl
• Title of publication: Interaction of an imidazolium-2-amidinate (NHC-CDI) zwitterion with zinc dichloride in dichloromethane: role as ligands and C-Cl activation promoters.
• Authors of publication: Sánchez-Roa, David; Santiago, Tomás G; Fernández-Millán, Maria; Cuenca, Tomás; Palma, Pilar; Cámpora, Juan; Mosquera, Marta E. G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 89
• Pages of publication: 12586 - 12589
• a: 21.712 ± 0.002 Å
• b: 13.037 ± 0.002 Å
• c: 54.215 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15346 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1887
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No