Information card for entry 2017424

Structure parameters

• Chemical name: dibromido[4-(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)benzoic acid-κ<i>N</i>^1^]zinc(II) dihydrate
• Formula: C22 H26 Br2 N6 O6 Zn
• Calculated formula: C22 H26 Br2 N6 O6 Zn
• SMILES: c1cc(ccc1C(=O)O)n1c(C)[n](nc1C)[Zn]([n]1c(C)n(c2ccc(C(=O)O)cc2)c(n1)C)(Br)Br.O.O
• Title of publication: Halogeno(triazolyl)zinc complexes as molecular building blocks for metal‒organic frameworks
• Authors of publication: Lincke, Jörg; Lässig, Daniel; Krautscheid, Harald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m488 - m490
• a: 16.1158 ± 0.0012 Å
• b: 44.425 ± 0.004 Å
• c: 7.3861 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5288 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes