Information card for entry 7126262

Structure parameters

• Formula: C46 H33 Cr F9 N9 O10 S3
• Calculated formula: C46 H33 Cr F9 N9 O10 S3
• SMILES: [Cr]1234([n]5c6c(c7c(nccc7)c7nc8c9ncccc9c9c([n]2ccc9)c8[n]1c67)ccc5)[n]1c(c2[n]4c(c4[n]3cccc4)ccc2)cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(C)OCC
• 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: 10.6856 ± 0.0011 Å
• b: 13.1212 ± 0.0012 Å
• c: 18.0622 ± 0.0018 Å
• α: 72.344 ± 0.004°
• β: 83.075 ± 0.004°
• γ: 86.981 ± 0.004°
• Cell volume: 2395.2 ± 0.4 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: 0.1309
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.2912
• Weighted residual factors for all reflections included in the refinement: 0.3183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No