Information card for entry 2312547

Structure parameters

• Chemical name: Tetrabutylammonium aqua[<i>N</i>-(2,4,6-trimethylphenyl)oxamato]erbium(III)–dimethylsulfoxide–water (1/3/1.5)
• Formula: C66 H106 Er N5 O17.5 S3
• Calculated formula: C66 H106 Er N5 O17.524 S3
• Title of publication: Crystal structure and cryomagnetic study of a mononuclear erbium(III) oxamate inclusion complex.
• Authors of publication: Araujo Junior, Cleber R.; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Pedroso, Emerson F.; Nunes, Wallace C.; Almeida, Adriele A de; Knobel, Marcelo; Julve, Miguel; Pereira, Cynthia L. M.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 15.3967 ± 0.0001 Å
• b: 30.6741 ± 0.0002 Å
• c: 16.0612 ± 0.0001 Å
• α: 90°
• β: 90.172 ± 0.001°
• γ: 90°
• Cell volume: 7585.35 ± 0.08 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes