Information card for entry 2227067

Structure parameters

• Chemical name: {2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic acid]sodium 4,4'-bipyridine hemisolvate monohydrate
• Formula: C25 H25 N Na O13
• Calculated formula: C25 H25 N Na O13
• SMILES: C1(=[O][Na]23456([O](C1)c1c(cccc1)[O]5CC(=[O]6)O)OC(=O)C[O]2c1ccccc1[O]4CC(=[O]3)O)O.C1(=[O][Na]23456([O](C1)c1c(cccc1)[O]5CC(=[O]6)O)OC(=O)C[O]2c1ccccc1[O]4CC(=[O]3)O)O.O.c1cc(c2ccncc2)ccn1.O
• Title of publication: {2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic acid]sodium 4,4'-bipyridine hemisolvate monohydrate
• Authors of publication: Xu, Liang; Gu, Li-Yan; Yang, Yan-Yun; Wang, Bing; Kang, Ting-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m867
• a: 8.427 ± 0.004 Å
• b: 13.135 ± 0.007 Å
• c: 13.411 ± 0.009 Å
• α: 111.08 ± 0.02°
• β: 102.03 ± 0.02°
• γ: 103.17 ± 0.02°
• Cell volume: 1277.9 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes