Information card for entry 4002201

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: [La]12345([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)(N1C(=NSS1)c1[n]5cccc1)N1C(=NSS1)c1[n]4cccc1
• 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: 12.027 ± 0.0006 Å
• b: 12.1954 ± 0.0006 Å
• c: 16.7873 ± 0.0008 Å
• α: 91.392 ± 0.002°
• β: 108.334 ± 0.002°
• γ: 118.531 ± 0.002°
• Cell volume: 2007.96 ± 0.18 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1553
• 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