Information card for entry 1540509

Structure parameters

• Formula: C24 H26 Ca N4 O14 S2
• Calculated formula: C24 H26 Ca N4 O14 S2
• SMILES: [Ca]([OH2])([OH2])(OS(=O)(c1ccccc1/C=N/NC(=O)c1occc1)=[O]1)OS(c2ccccc2/C=N/NC(=O)c2occc2)(=O)=[O][Ca]1([OH2])([OH2])(OS(=O)(c1ccccc1/C=N/NC(=O)c1occc1)=O)OS(c1ccccc1/C=N/NC(=O)c1occc1)(=O)=O.O.O.O.O
• Title of publication: Synthesis and Crystal Structure of a 1D Chained Coordination Polymer Constructed from Ca2+ and 2-[(E)-(2-Furoylhydrazono)methyl]benzenesulfonate
• Authors of publication: Tai, Xi-Shi; Wang, Xin
• Journal of publication: Crystals
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 458
• a: 16.355 ± 0.003 Å
• b: 17.478 ± 0.004 Å
• c: 5.4549 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No