Information card for entry 7716000

Structure parameters

• Formula: C40 H26 Ce F9 N2 O6
• Calculated formula: C40 H26 Ce F9 N2 O6
• SMILES: [Ce]1234([n]5ccccc5c5[n]2cccc5)([O]=C(C(F)(F)F)C=C(O1)c1ccccc1)(OC(=CC(=[O]3)C(F)(F)F)c1ccccc1)OC(=CC(=[O]4)C(F)(F)F)c1ccccc1
• Title of publication: New series of mononuclear β-diketonate cerium(III) field induced single-molecule magnets.
• Authors of publication: Tubau, Ànnia; Gómez-Coca, Silvia; Speed, Saskia; Font-Bardía, Mercè; Vicente, Ramon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9387 - 9405
• a: 11.1505 ± 0.0008 Å
• b: 22.8068 ± 0.0015 Å
• c: 15.0009 ± 0.0012 Å
• α: 90°
• β: 99.925 ± 0.003°
• γ: 90°
• Cell volume: 3757.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No