Information card for entry 1550040

Structure parameters

• Formula: C138 H148 Br8 Cl4 N12 Zn2
• Calculated formula: C114 H128 Br4 Cl4 N12 Zn2
• SMILES: [Zn]1([N](=C(N1c1ccc(C)cc1)c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(C)cc1)(N(/C(=N/c1ccc(cc1)C)c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(cc1)C)N(C(=N\c1ccc(cc1)C)/c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(cc1)C.[Zn](Cl)(Cl)([Cl-])[Cl-].Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1
• 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: 17.6822 ± 0.0015 Å
• b: 17.7483 ± 0.0017 Å
• c: 25.194 ± 0.003 Å
• α: 78.121 ± 0.007°
• β: 77.607 ± 0.01°
• γ: 60.899 ± 0.008°
• Cell volume: 6699.7 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No