Information card for entry 7013176

Structure parameters

• Common name: Cr2(DpyF)4
• Formula: C44 H36 Cr2 N16
• Calculated formula: C44 H36 Cr2 N16
• SMILES: [Cr]123456[Cr]78([n]9ccccc9N7C=[N]1c1ncccc1)(N(c1[n]2cccc1)C=[N]8c1ncccc1)([n]1ccccc1N3C=[N]4c1ncccc1)[n]1ccccc1N5C=[N]6c1ncccc1
• 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: 11.96 ± 0.003 Å
• b: 13.305 ± 0.003 Å
• c: 13.51 ± 0.005 Å
• α: 66.75 ± 0.02°
• β: 89.96 ± 0.05°
• γ: 88.52 ± 0.04°
• Cell volume: 1974.5 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1214
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No