Information card for entry 2202541

Structure parameters

• Formula: C8 H10 Ca O7
• Calculated formula: C8 H10 Ca O7
• SMILES: [Ca+2].[O-]C(c2ccc(cc2)C(=O)[O-])=O.O.O.O
• Title of publication: <i>catena</i>-Poly[[diaquacalcium(II)]-μ~3~-terephthalato-μ~2~-aqua] at 150K
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m586 - m587
• a: 7.0455 ± 0.0015 Å
• b: 21.623 ± 0.004 Å
• c: 6.5622 ± 0.0013 Å
• α: 90°
• β: 92.831 ± 0.003°
• γ: 90°
• Cell volume: 998.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No