Information card for entry 2018375

Structure parameters

• Chemical name: <i>catena</i>-poly[[[diaqua(phenylacetato- κ^2^<i>O</i>,<i>O</i>')strontium(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 O7 Sr
• Calculated formula: C16 H20 O7 Sr
• SMILES: [Sr]123([OH2])([OH2])([O]=C(O1)Cc1ccccc1)[O]=C(Cc1ccccc1)[O]2[Sr]12([OH2])([OH2])([O]=C(O1)Cc1ccccc1)[O]=C(Cc1ccccc1)[O]23.O.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: 29.5111 ± 0.0015 Å
• b: 6.856 ± 0.0005 Å
• c: 17.7229 ± 0.0011 Å
• α: 90°
• β: 93.453 ± 0.003°
• γ: 90°
• Cell volume: 3579.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes