Information card for entry 2021186

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaqua(5-amino-2,4,6-tribromoisophthalato-κ<i>O</i>)cadmium(II)]-μ-3,3'-(diazene-1,2-diyl)dipyridine-κ^2^<i>N</i>^1^:<i>N</i>^1'^] dihydrate]
• Formula: C18 H20 Br3 Cd N5 O9
• Calculated formula: C18 H20 Br3 Cd N5 O9
• SMILES: [Cd]([n]1cc(ccc1)/N=N/c1cnccc1)(OC(=O)c1c(Br)c(c(Br)c(c1Br)N)C(=O)[O-])([OH2])([OH2])([OH2])[n]1cc(ccc1)/N=N/c1c[n]([Cd](OC(=O)c2c(Br)c(c(Br)c(c2Br)N)C(=O)[O-])([OH2])([OH2])[OH2])ccc1.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: 7.9226 ± 0.0009 Å
• b: 19.1965 ± 0.0018 Å
• c: 17.2011 ± 0.0016 Å
• α: 90°
• β: 102.46 ± 0.003°
• γ: 90°
• Cell volume: 2554.4 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes