Information card for entry 2229941

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(benzoic acid-κ<i>O</i>)calcium]-μ~3~-benzoato- κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
• Formula: C21 H18 Ca O7
• Calculated formula: C21 H18 Ca O7
• SMILES: [Ca]123([OH2])([O]=C(O)c4ccccc4)([O]=C(O1)c1ccccc1)[O]=C(c1ccccc1)[O]2[Ca]12([OH2])([O]=C(O)c4ccccc4)([O]=C(O1)c1ccccc1)[O]3=C(c1ccccc1)[O]2[Ca]12([OH2])([O]=C(O)c5ccccc5)([O]=C(O1)c1ccccc1)[O]=C(c1ccccc1)O2
• Title of publication: <i>catena</i>-Poly[[aqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(benzoic acid-κ<i>O</i>)calcium]-μ~3~-benzoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
• Authors of publication: Azizov, Olimjon; Kadirova, Zukhra; Azizov, Tohir; Tolipov, Samat; Ibragimov, Bakhtiyar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m597
• a: 15.5535 ± 0.0003 Å
• b: 6.61183 ± 0.00016 Å
• c: 20.1828 ± 0.0004 Å
• α: 90°
• β: 94.375 ± 0.0018°
• γ: 90°
• Cell volume: 2069.49 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes