Information card for entry 2225683

Structure parameters

• Common name: Sodium ortho-toluate dihydrate
• Chemical name: <i>catena</i>-Poly[[(2-methylbenzoato-κ^2^<i>O</i>,<i>O'</i>)sodium]- di-μ-aqua-κ^4^<i>O</i>:<i>O'</i>]
• Formula: C8 H11 Na O4
• Calculated formula: C8 H11 Na O4
• SMILES: [Na+].[O-]C(=O)c1c(cccc1)C.O.O
• Title of publication: <i>catena</i>-Poly[[(2-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')sodium]-di-μ-aqua-κ^4^<i>O</i>:<i>O</i>']
• Authors of publication: Danish, Muhammad; Saleem, Iram; Ahmad, Nazir; Raza, Abdul Rauf; Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m459 - m460
• a: 16.145 ± 0.003 Å
• b: 8.1155 ± 0.0016 Å
• c: 7.3986 ± 0.0015 Å
• α: 90°
• β: 92.98 ± 0.03°
• γ: 90°
• Cell volume: 968.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes