Information card for entry 2021187

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[tetraaquacadmium(II)]-μ-1,3-bis(pyridin-3-ylmethyl)urea-κ^2^<i>N</i>^1^:<i>N</i>^1'^-[diaquabis(5-amino-2,4,6-tribromoisophthalato-κ<i>O</i>)cadmium(II)]-μ-1,3-bis(pyridin-3-ylmethyl)urea-κ^2^<i>N</i>^1^:<i>N</i>^1'^] octahydrate]
• Formula: C21 H30 Br3 Cd N5 O12
• Calculated formula: C21 H30 Br3 Cd N5 O12
• SMILES: [Cd]([n]1cc(ccc1)CNC(=O)NCc1ccc[n]([Cd]([OH2])([OH2])([n]2cccc(CNC(=O)NCc3c[n]([Cd]([OH2])([OH2])(OC(=O)c4c(Br)c(c(Br)c(c4Br)C(=O)[O-])N)([n]4cc(ccc4)CNC(=O)NCc4ccc[n]([Cd]([OH2])([OH2])([OH2])([OH2]))c4)OC(=O)c4c(Br)c(c(Br)c(c4Br)C(=O)[O-])N)ccc3)c2)([OH2])[OH2])c1)(OC(=O)c1c(Br)c(c(Br)c(c1Br)C(=O)[O-])N)([OH2])([n]1cc(ccc1)CNC(=O)NCc1ccc[n]([Cd])c1)(OC(=O)c1c(Br)c(c(Br)c(c1Br)C(=O)[O-])N)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis and characterization of two one-dimensional Cd^II^ coordination polymers (CPs) with 5-amino-2,4,6-tribromoisophthalic acid and flexible N-donor bipyridyl ligands
• Authors of publication: Zhang, Chong; Zhang, Kou-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 17.7463 ± 0.0013 Å
• b: 8.6866 ± 0.0007 Å
• c: 21.9891 ± 0.0013 Å
• α: 90°
• β: 116.41 ± 0.004°
• γ: 90°
• Cell volume: 3036 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes