Information card for entry 2018828

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ~3~-4,4'-sulfonyldibenzoato] trihydrate]
• Formula: C30 H30 Cd N2 O9 S
• Calculated formula: C30 H30 Cd N2 O9 S
• SMILES: [Cd]1234([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Cd]12([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(O3)=[O][Cd]123([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Cd]12([n]5cc(C)c(C)c6c5c5c(cc6)c(C)c(C)c[n]15)[O]=C(O2)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(O3)=[O]4.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A one-dimensional coordination polymer with a three-dimensional supramolecular framework: <i>catena</i>-poly[[[(3,4,7,8-tetramethyl-1,10-phenanthroline)cadmium(II)]-μ~3~-4,4'-sulfonyldibenzoato] trihydrate]
• Authors of publication: Wang, Jun; Tao, Jian-Qing; Xu, Xiao-Juan; Tan, Chun-Yun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 241 - 243
• a: 13.5444 ± 0.0014 Å
• b: 11.9489 ± 0.0013 Å
• c: 18.518 ± 0.002 Å
• α: 90°
• β: 105.826 ± 0.001°
• γ: 90°
• Cell volume: 2883.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes