Information card for entry 2232090

Structure parameters

• Chemical name: Tetrakis(μ~2~-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';\ κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[(1,10-\ phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-\ κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]
• Formula: C78 H70 Gd2 N4 O18
• Calculated formula: C78 H70 Gd2 N4 O18
• SMILES: c1(ccccc1)O[C@H](C1=[O][Gd]23456([n]7cccc8ccc9ccc[n]3c9c78)(O1)[O]=C(O[Gd]137([O]=C([C@@H](C)Oc8ccccc8)O3)([n]3cccc8ccc9ccc[n]1c9c38)([O]=C(O4)[C@@H](Oc1ccccc1)C)([O]5C(=[O]2)[C@H](Oc1ccccc1)C)[O]6C(=[O]7)[C@@H](Oc1ccccc1)C)[C@H](Oc1ccccc1)C)C
• Title of publication: Tetrakis(μ~2~-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]
• Authors of publication: Shen, Jin-Bei; Liu, Jia-Lu; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1357
• a: 11.4876 ± 0.0002 Å
• b: 25.8305 ± 0.0004 Å
• c: 13.8715 ± 0.0002 Å
• α: 90°
• β: 120.554 ± 0.001°
• γ: 90°
• Cell volume: 3544.58 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0234
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes