Information card for entry 7053983

Structure parameters

• Common name: [CuCl2(1-Htza)2(H2O)].H2O
• Formula: C6 H12 Cl2 Cu N8 O6
• Calculated formula: C6 H12 Cl2 Cu N8 O6
• SMILES: [Cu]([OH2])([n]1nnn(c1)CC(=O)O)([n]1nnn(c1)CC(=O)O)(Cl)Cl.O
• Title of publication: Anion-directed self-assembly of Cu(ii) coordination compounds with tetrazole-1-acetic acid: syntheses in ionic liquids and crystal structures
• Authors of publication: Chen, Jun; Wang, Shuai-Hua; Liu, Zhi-Fa; Wu, Mei-Feng; Xiao, Yu; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 269
• a: 8.8662 ± 0.0006 Å
• b: 10.172 ± 0.0006 Å
• c: 16.634 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1500.17 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No