Information card for entry 2212438

Structure parameters

• Chemical name: catena-Poly[[diaquacalcium(II)]-di-l-2-formylbenzoato]
• Formula: C16 H14 Ca O8
• Calculated formula: C16 H14 Ca O8
• SMILES: C(=O)(c2c(cccc2)C=O)[O-].[Ca+2].O.C(=O)(c1c(cccc1)C=O)[O-].O
• Title of publication: <i>catena</i>-Poly[[diaquacalcium(II)]-di-μ-2-formylbenzoato]
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m712 - m714
• a: 18.6551 ± 0.0012 Å
• b: 11.4489 ± 0.0007 Å
• c: 7.8557 ± 0.0005 Å
• α: 90°
• β: 92.841 ± 0.005°
• γ: 90°
• Cell volume: 1675.76 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0345
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes