Information card for entry 4002200

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: c1cccc2C3N([La]4567([n]12)([O]=C(C=C(C(F)(F)F)O5)C(F)(F)F)([n]1ccccc1C1N4SSN=1)(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O7)C(F)(F)F)SSN=3
• 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: 21.1713 ± 0.0016 Å
• b: 11.8611 ± 0.0007 Å
• c: 17.0191 ± 0.0014 Å
• α: 90°
• β: 113.864 ± 0.004°
• γ: 90°
• Cell volume: 3908.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No