Information card for entry 2241098

Structure parameters

• Chemical name: Tris(1,3-dimesityl-4,5-dihydro-1<i>H</i>-imidazol-3-ium) tetrabromidocobaltate(II) bromide chloroform hexasolvate
• Formula: C69 H87 Br5 Cl18 Co N6
• Calculated formula: C69 H87 Br5 Cl18 Co N6
• SMILES: C1=[N+](c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C.[Br-][Co](Br)(Br)[Br-].[Br-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Crystal structure of tris(1,3-dimesityl-4,5-dihydro-1<i>H</i>-imidazol-3-ium) tetrabromidocobaltate(II) bromide chloroform hexasolvate
• Authors of publication: Rais, Eduard; Flörke, Ulrich; Wilhelm, René
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: m177 - m178
• a: 16.0535 ± 0.0014 Å
• b: 16.0535 ± 0.0014 Å
• c: 61.79 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13791 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes