Information card for entry 7704941

Structure parameters

• Formula: C50 H66 F4 Gd N5 O15 S
• Calculated formula: C50 H66 F4 Gd N5 O15 S
• SMILES: [Gd]1234(OC(=O)C(=[O]1)Nc1ccc(F)cc1)(OC(=O)C(=[O]3)Nc1ccc(F)cc1)(OC(=O)C(=[O]2)Nc1ccc(F)cc1)(OC(=O)C(=[O]4)Nc1ccc(F)cc1)[O]=S(C)C.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Mononuclear lanthanide(III)-oxamate complexes as new photoluminescent field-induced single-molecule magnets: solid-state photophysical and magnetic properties.
• Authors of publication: Vaz, Raphael C. A.; Esteves, Isabela O.; Oliveira, Willian X. C.; Honorato, João; Martins, Felipe T.; Marques, Lippy F.; Dos Santos, Guilherme L.; Freire, Ricardo O.; Jesus, Larissa T.; Pedroso, Emerson F.; Nunes, Wallace C.; Julve, Miguel; Pereira, Cynthia L. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16106 - 16124
• a: 14.2563 ± 0.0007 Å
• b: 14.5337 ± 0.0008 Å
• c: 16.3077 ± 0.0009 Å
• α: 74.841 ± 0.002°
• β: 89.676 ± 0.002°
• γ: 61.641 ± 0.002°
• Cell volume: 2841.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No