Information card for entry 2019183

Structure parameters

• Chemical name: <i>catena</i>-poly[aquabis(μ~3~-2,2'-{[1,2-phenylenebis(methylene)]bis(sulfanediyl)}dibenzoato)dicadmium(II)]
• Formula: C44 H34 Cd2 O9 S4
• Calculated formula: C44 H34 Cd2 O9 S4
• SMILES: [Cd]123([OH2])(OC(=O)c4ccccc4SCc4ccccc4CSc4ccccc4C(=O)[O-])[S]4c5c(cccc5)C5=[O][Cd]67([O]25)[O]=C2c5c(cccc5)[S]5[Cd]89(O2)[S](Cc2ccccc2C5)c2c(cccc2)C(O9)=[O][Cd]([OH2])([O]=C(c2c([S]1Cc1c(C4)cccc1)cccc2)O3)[O]=C(O6)c1c(cccc1)[S]7Cc1c(cccc1)CSc1c(cccc1)C(=O)O[Cd]123[S]4c5c(cccc5)C(O3)=[O][Cd]3([OH2])[O]=C5c6c(cccc6)[S](Cc6c(CSc7c(C(=O)O8)cccc7)cccc6)[Cd]([OH2])(O5)([O]=C(O2)c2c([S]1Cc1c(C4)cccc1)cccc2)[O]=C1c2ccccc2[S]2[Cd]4(O1)([S](Cc1c(C2)cccc1)c1ccccc1C(=[O]4)O3)OC(=O)c1ccccc1SCc1ccccc1CSc1ccccc1C(=O)[O-]
• Title of publication: A one-dimensional cadmium metal‒organic chain based on a [Cd~4~(COO)~4~] secondary building unit and a flexible dicarboxylic acid ligand
• Authors of publication: Deng, Yong-Kai; Yan, Zhi-Hao; Sun, Di
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1147 - 1151
• a: 12.472 ± 0.004 Å
• b: 12.76 ± 0.004 Å
• c: 14.192 ± 0.004 Å
• α: 76.778 ± 0.005°
• β: 80.258 ± 0.005°
• γ: 68.709 ± 0.004°
• Cell volume: 2039.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No