Information card for entry 1550043

Structure parameters

• Formula: C74 H102 Cl28 N8
• Calculated formula: C74 H102 Cl28 N8
• SMILES: [Cl-].[Cl-].ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.N(CN(C(=N\c1ccc(C)cc1)\c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(C)cc1)(/C(=N/c1ccc(C)cc1)c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(C)cc1
• 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: 12.838 ± 0.006 Å
• b: 15.476 ± 0.015 Å
• c: 27.491 ± 0.009 Å
• α: 98.93 ± 0.04°
• β: 92.92 ± 0.03°
• γ: 110.32 ± 0.05°
• Cell volume: 5027 ± 6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.198
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No