Information card for entry 7013179

Structure parameters

• Common name: (Cr2(DpyF)4CuCl3)(CuCl2), CH3CN
• Formula: C46 H39 Cl5 Cr2 Cu2 N17
• Calculated formula: C46 H36 Cl5 Cr2 Cu2 N17
• SMILES: [Cr]12345N(C=[N]([Cr]67([n]8ccccc8N6C=[N]2c2ncccc2)([n]2ccccc2N3C=[N]4c2ncccc2)N(c2ncccc2)C=[N]7c2[n]5cccc2)c2[n]([Cu](Cl)(Cl)Cl)cccc2)c2[n]1cccc2.[Cu](Cl)[Cl-].N#CC
• Title of publication: Isomerization by ligand shuffling along a Cr24+ unit: further reactions leading to cleavage of a quadruple bond
• Authors of publication: Rodolphe Clérac; F. Albert Cotton; Stephen P. Jeffery; Carlos A. Murillo; Xiaoping Wang
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3022 - 3027
• a: 10.5665 ± 0.0005 Å
• b: 12.8413 ± 0.0007 Å
• c: 18.949 ± 0.001 Å
• α: 86.269 ± 0.001°
• β: 75.518 ± 0.001°
• γ: 80.25 ± 0.001°
• Cell volume: 2452.8 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.0963
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No