Information card for entry 2020680

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[bis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole-κ<i>N</i>^3^}zinc(II)]-μ-hexane-1,6-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^6^,<i>O</i>^6'^] monohydrate]
• Formula: C24 H26 N12 O5 Zn
• Calculated formula: C24 H26 N12 O5 Zn
• SMILES: [Zn]1([n]2c([nH]c3c2cccc3)Cn2nnnc2)(OC(=[O]1)CCCCC1=[O][Zn]2([n]3c([nH]c4c3cccc4)Cn3nnnc3)([n]3c([nH]c4c3cccc4)Cn3nnnc3)(O1)OC(=[O]2)CCCCC(=O)[O-])[n]1c([nH]c3c1cccc3)Cn1nnnc1.O.O
• Title of publication: A one-dimensional zinc(II) coordination polymer with a three-dimensional supramolecular architecture incorporating 1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-tetrazole and adipate
• Authors of publication: Liu, Chun-Li; Huang, Qiu-Ying; Meng, Xiang-Ru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1002 - 1006
• a: 13.861 ± 0.003 Å
• b: 10.521 ± 0.002 Å
• c: 18.634 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2717.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes