Information card for entry 2226642

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]- di-μ-aqua] 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate]
• Formula: C18 H19 Na O10
• Calculated formula: C18 H19 Na O10
• SMILES: c1(=O)ccc2ccc(cc2o1)O.c1(=O)ccc2ccc(cc2o1)[O-].[Na+].O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]-di-μ-aqua] 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate]
• Authors of publication: Zheng, Fuchun; Chen, Yicun; Ni, Jia; Wang, Jinzhi; Shi, Ganggang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m834 - m835
• a: 11.7803 ± 0.0005 Å
• b: 7.6462 ± 0.0003 Å
• c: 42.3249 ± 0.0017 Å
• α: 90°
• β: 102.184 ± 0.001°
• γ: 90°
• Cell volume: 3726.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes