Information card for entry 1558860

Structure parameters

• Chemical name: Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II)
• Formula: C18 H22 Ca O12
• Calculated formula: C18 H22 Ca O12
• SMILES: [Ca](OC(=O)[C@H]1COc2ccccc2O1)([OH2])([OH2])(OC(=O)[C@@H]1COc2ccccc2O1)([OH2])[OH2]
• Title of publication: Tetraaquabis(2,3-dihydro-1,4-benzodioxine-2-carboxylato)calcium(II)
• Authors of publication: Camargo-Cortés, Esmit B.; Acosta, Mirna; Martínez, Juan C.; Pineda, Leslie W.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 8
• Pages of publication: x201092
• a: 5.3477 ± 0.0004 Å
• b: 26.6084 ± 0.0018 Å
• c: 7.7367 ± 0.0005 Å
• α: 90°
• β: 106.715 ± 0.002°
• γ: 90°
• Cell volume: 1054.37 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.385
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes