Information card for entry 2018374

Structure parameters

• Chemical name: <i>catena</i>-poly[[[diaqua(phenylacetato-κ^2^<i>O</i>,<i>O</i>')calcium(II)]- μ~3~-phenylacetato-1':1:1''κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>'] monohydrate]
• Formula: C16 H20 Ca O7
• Calculated formula: C16 H20 Ca O7
• SMILES: [Ca]([OH2])[OH2].O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.O
• Title of publication: Magnesium, calcium and strontium salts of phenylacetic acid
• Authors of publication: Arlin, Jean-Baptiste; Kennedy, Alan R.; Shankland, Kenneth
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m29 - m33
• a: 29.2249 ± 0.001 Å
• b: 6.6941 ± 0.0003 Å
• c: 17.8109 ± 0.0005 Å
• α: 90°
• β: 92.52 ± 0.002°
• γ: 90°
• Cell volume: 3481.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes