Information card for entry 7126260

Structure parameters

• Formula: C43 H26 Cr F6 N10 O6 S2
• Calculated formula: C43 H26 Cr F6 N10 O6 S2
• SMILES: [Cr]1234([n]5c6c(nc7c5c5[n]4cccc5c4c7nccc4)c4ncccc4c4c6[n]1ccc4)[n]1c(c4[n]3c(c3[n]2cccc3)ccc4)cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: A heteroleptic diradical Cr(iii) complex with extended spin delocalization and large intramolecular magnetic exchange.
• Authors of publication: Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzières, Mathieu; Wilhelm, Fabrice; Rogalev, Andrei; Clérac, Rodolphe; Dechambenoit, Pierre
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 36
• Pages of publication: 4906 - 4909
• a: 9.863 ± 0.003 Å
• b: 12.837 ± 0.003 Å
• c: 16.567 ± 0.006 Å
• α: 98.505 ± 0.013°
• β: 100.19 ± 0.012°
• γ: 98.845 ± 0.012°
• Cell volume: 2006.6 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No