Information card for entry 4002202

Structure parameters

• Common name: La(hfac)3(pyDTDA)2
• Formula: C27 H11 F18 La N6 O6 S4
• Calculated formula: C27 H11 F18 La N6 O6 S4
• SMILES: C12N([La]3456([n]7c1cccc7)([O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)(N1C(c3cccc[n]43)=NSS1)(OC(=CC(C(F)(F)F)=[O]5)C(F)(F)F)OC(=CC(C(F)(F)F)=[O]6)C(F)(F)F)SSN=2
• Title of publication: Radical‒Radical Recognition: Switchable Magnetic Properties and Re-entrant Behavior
• Authors of publication: Fatila, Elisabeth M.; Mayo, R. Alex; Rouzières, Mathieu; Jennings, Michael C.; Dechambenoit, Pierre; Soldatov, Dmitriy V.; Mathonière, Corine; Clérac, Rodolphe; Coulon, Claude; Preuss, Kathryn E.
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 4023
• a: 21.6251 ± 0.0039 Å
• b: 12.1226 ± 0.0025 Å
• c: 17.5034 ± 0.0054 Å
• α: 90°
• β: 116.012 ± 0.006°
• γ: 90°
• Cell volume: 4123.7 ± 1.7 ų
• Cell temperature: 340 ± 2 K
• Ambient diffraction temperature: 340 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No