Information card for entry 2227392

Structure parameters

• Chemical name: Bis[μ-2-(4-hydroxyphenyl)acetato]- κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis{aqua(4,4'-bipyridine-κ<i>N</i>)bis[2-(4-hydroxyphenyl)acetato- κ^2^<i>O</i>,<i>O</i>']gadolinium(III)} monohydrate
• Formula: C68 H64 Gd2 N4 O21
• Calculated formula: C68 H64 Gd2 N4 O21
• SMILES: [Gd]1234([O]=C(O1)Cc1ccc(O)cc1)([OH2])([O]=C(O2)Cc1ccc(O)cc1)([O]=C([O]3[Gd]123([OH2])([O]4C(=[O]1)Cc1ccc(O)cc1)([O]=C(O2)Cc1ccc(O)cc1)([O]=C(O3)Cc1ccc(O)cc1)[n]1ccc(cc1)c1ccncc1)Cc1ccc(O)cc1)[n]1ccc(cc1)c1ccncc1.O
• Title of publication: Bis[μ-2-(4-hydroxyphenyl)acetato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua(4,4'-bipyridine-κ<i>N</i>)bis[2-(4-hydroxyphenyl)acetato-κ^2^<i>O</i>,<i>O</i>']gadolinium(III)} monohydrate
• Authors of publication: Liu, Jia-Lu; Liu, Jian-Feng; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1428 - m1429
• a: 11.7436 ± 0.0001 Å
• b: 16.2654 ± 0.0002 Å
• c: 18.4311 ± 0.0002 Å
• α: 83.52 ± 0.01°
• β: 72.11 ± 0.01°
• γ: 71.1 ± 0.01°
• Cell volume: 3169.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes