Information card for entry 2018464

Structure parameters

• Chemical name: Poly[(μ~3~-benzene-1,4-dicarboxylato)di-μ-chlorido- (triethanolamine)dicadmium(II)]
• Formula: C14 H19 Cd2 Cl2 N O7
• Calculated formula: C14 H19 Cd2 Cl2 N O7
• SMILES: [Cd]123(Cl)[Cl][Cd]4567([N](CC[OH]5)(CC[OH]6)CC[OH]7)[O]=C([O]14)c1ccc(cc1)C1=[O][Cd]45(O1)([Cl][Cd]1678([N](CC[OH]6)(CC[OH]8)CC[OH]7)[O]=C([O]41)c1ccc(cc1)C(=[O]2)O3)[Cl][Cd]123([Cl]5)[Cl][Cd]4567([N](CC[OH]5)(CC[OH]6)CC[OH]7)[O]=C([O]14)c1ccc(cc1)C1=[O][Cd]4(O1)([Cl][Cd]1567([N](CC[OH]7)(CC[OH]6)CC[OH]1)[O]=C([O]45)c1ccc(cc1)C(=[O]2)O3)[Cl]
• Title of publication: Poly[(μ~3~-benzene-1,4-dicarboxylato)di-μ-chlorido-(triethanolamine)dicadmium(II)]: a cadmium‒halide coordination polymer with a hydrogen-bonded three-dimensional framework
• Authors of publication: He, Xiyun; Lv, Jianyi; Xu, Guohai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m109 - m112
• a: 23.251 ± 0.005 Å
• b: 8.907 ± 0.005 Å
• c: 19.233 ± 0.005 Å
• α: 90°
• β: 101.221 ± 0.005°
• γ: 90°
• Cell volume: 3907 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes