Information card for entry 2227930

Structure parameters

• Chemical name: Tetrakis[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>]neodymium(III)} monohydrate
• Formula: C68 H64 N4 Nd2 O21
• Calculated formula: C68 H64 N4 Nd2 O21
• SMILES: [Nd]1234([n]5ccc(cc5)c5ccncc5)(OC(=[O]1)Cc1ccc(cc1)O)(OC(Cc1ccc(cc1)O)=[O]2)([O]=C(Cc1ccc(cc1)O)[O]3[Nd]123([n]5ccc(cc5)c5ccncc5)([O]=C(Cc5ccc(cc5)O)[O]14)([O]=C(Cc1ccc(cc1)O)O3)([O]=C(Cc1ccc(cc1)O)O2)[OH2])[OH2].O
• Title of publication: Tetrakis[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>]neodymium(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: m1476 - m1477
• a: 11.7754 ± 0.00001 Å
• b: 16.3732 ± 0.0002 Å
• c: 18.4864 ± 0.0002 Å
• α: 83.672 ± 0.001°
• β: 71.926 ± 0.001°
• γ: 70.814 ± 0.001°
• Cell volume: 3199.99 ± 0.06 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: 0.0263
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes