Information card for entry 7715996

Structure parameters

• Formula: C45 H29 Ce F9 N3 O6
• Calculated formula: C45 H29 Ce F9 N3 O6
• SMILES: [Ce]12345(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)([O]=C(C=C(O2)c1ccccc1)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O3)c1ccccc1)[n]1ccccc1c1[n]4c(ccc1)c1[n]5cccc1
• 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: 10.5626 ± 0.0006 Å
• b: 10.5626 ± 0.0006 Å
• c: 38.185 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4260.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No