Information card for entry 4108143

Structure parameters

• Formula: C18 H36 Cl9 Cr3 N4 O2
• Calculated formula: C18 H36 Cl9 Cr3 N4 O2
• SMILES: Cn1cc[n+](c1)CCCC.[O]12([Cr]34([Cl][Cr]52([Cl][Cr]1([Cl]3)([O]45C)(Cl)Cl)(Cl)Cl)(Cl)Cl)C.Cn1cc[n+](c1)CCCC
• Title of publication: (CrCl3)3@2[C4mim][OMe]- Molecular Cluster-Type Chromium(III) Chloride Stabilized in a Salt Matrix
• Authors of publication: Bert Mallick; Harald Kierspel; Anja-Verena Mudring
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10068 - 10069
• a: 20.517 ± 0.003 Å
• b: 8.353 ± 0.002 Å
• c: 19.928 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3415.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.693
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No