Information card for entry 2234820

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua[2-(6-chloropyridin-3-yl)acetato-κ<i>O</i>]sodium]- di-μ-aqua] monohydrate]
• Formula: C7 H13 Cl N Na O6
• Calculated formula: C7 H13 Cl N Na O6
• SMILES: O.[Na+].Clc1ncc(CC(=O)[O-])cc1.O.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua[2-(6-chloropyridin-3-yl)acetato-κ<i>O</i>]sodium]-di-μ-aqua] monohydrate]
• Authors of publication: Mi, Yuwei; Sun, Dezhi; Zeng, Suyuan; Yan, Nana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m584
• a: 12.4695 ± 0.0012 Å
• b: 5.5377 ± 0.0005 Å
• c: 17.0557 ± 0.0017 Å
• α: 90°
• β: 91.19 ± 0.001°
• γ: 90°
• Cell volume: 1177.48 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes