Information card for entry 2240906

Structure parameters

• Chemical name: <i>catena</i>-Poly[calcium-di-μ~3~-benzoato-κ^6^<i>O</i>,<i>O</i>':<i>O</i>-μ~2~-(dimethyl sulfoxide)-κ^2^<i>O</i>:<i>O</i>]
• Formula: C16 H16 Ca O5 S
• Calculated formula: C16 H16 Ca O5 S
• SMILES: C(=O)(c1ccccc1)[O-].[Ca+2].O=S(C)C.C(=O)(c1ccccc1)[O-]
• Title of publication: Crystal structure of <i>catena-</i>poly[calcium-di-μ~3~-benzoato-κ^6^<i>O</i>,<i>O</i>':<i>O</i>-μ~2~-(dimethyl sulfoxide)-κ^2^<i>O</i>:<i>O</i>]
• Authors of publication: Voronova, Anna S.; Petrusenko, Svitlana R.; Goreshnik, Evgeny
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 906 - 909
• a: 25.531 ± 0.002 Å
• b: 9.5351 ± 0.0008 Å
• c: 6.933 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1687.8 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes