Information card for entry 2217879

Structure parameters

• Chemical name: Tetrakis(μ-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10- phenanthroline)gadolinium(III)]
• Formula: C66 H34 F12 Gd2 N4 O12
• Calculated formula: C66 H34 F12 Gd2 N4 O12
• SMILES: Fc1c(C2=[O][Gd]3456([n]7c8c9c(ccc8ccc7)ccc[n]39)([O]=C(c3ccc(F)cc3F)O[Gd]37([n]8cccc9c8c8[n]3cccc8cc9)([O]=C(c3ccc(cc3F)F)O7)([O]=C(c3ccc(F)cc3F)O5)([O]=C(O6)c3ccc(F)cc3F)O2)[O]=C(c2ccc(cc2F)F)O4)ccc(F)c1
• Title of publication: Tetrakis(μ-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-phenanthroline)gadolinium(III)]
• Authors of publication: Wang, Shou-Bin; He, Hong-Mei; Li, Sheng; Tang, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m516
• a: 15.132 ± 0.003 Å
• b: 13.663 ± 0.003 Å
• c: 15.286 ± 0.003 Å
• α: 90°
• β: 109.364 ± 0.002°
• γ: 90°
• Cell volume: 2981.6 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes