Information card for entry 1550914

Structure parameters

• Chemical name: Aquatris[1-(2,4-dioxo-2<i>H</i>-1-benzopyran-3-ylidene)ethan-1-olato]ethanolgadolinium(III) ethanol monosolvate
• Formula: C37 H35 Gd O15
• Calculated formula: C37 H35 Gd O15
• SMILES: [Gd]123(OC4=C(C(=O)Oc5c4cccc5)C(=[O]1)C)(OC1=C(C(=[O]2)C)C(=O)Oc2c1cccc2)(OC1=C(C(=[O]3)C)C(=O)Oc2c1cccc2)([OH2])[OH]CC.OCC
• Title of publication: Aquatris[1-(2,4-dioxo-2<i>H</i>-1-benzopyran-3-ylidene)ethan-1-olato]ethanolgadolinium(III) ethanol monosolvate
• Authors of publication: Gasque, Laura; Guzmán-Méndez, Óscar; Bernès, Sylvain
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: x190493
• a: 11.5029 ± 0.0003 Å
• b: 31.8022 ± 0.0009 Å
• c: 10.8445 ± 0.0003 Å
• α: 90°
• β: 113.84 ± 0.002°
• γ: 90°
• Cell volume: 3628.63 ± 0.18 ų
• Cell temperature: 250 ± 1 K
• Ambient diffraction temperature: 250 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes