Information card for entry 1544441

Structure parameters

• Chemical name: (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III)
• Formula: C48 H35 F12 Gd N2 O8 S4
• Calculated formula: C48 H35 F12 Gd N2 O8 S4
• SMILES: [Gd]1234(OC(=CC(=[O]1)c1sccc1)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)c1sccc1)(OC(=CC(=[O]3)C(F)(F)F)c1sccc1)[O]=C(C=C(O4)c1sccc1)C(F)(F)F.N(C)(C)c1ccc(cc1)/C=C/c1cc[n+](cc1)C
• Title of publication: (<i>E</i>)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(<i>Z</i>)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III) with an unknown amount of water as solvate
• Authors of publication: Wu, Da-Jun; Fang, Bin
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161727
• a: 10.5 ± 0.005 Å
• b: 21.888 ± 0.005 Å
• c: 23.348 ± 0.005 Å
• α: 90°
• β: 101.145 ± 0.005°
• γ: 90°
• Cell volume: 5265 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes