Information card for entry 2018724

Structure parameters

• Chemical name: <i>trans</i>-dichloridotetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl- κ<i>N</i>^4^)propan-1-one]copper(II) hexahydrate
• Formula: C44 H56 Cl2 Cu N12 O10
• Calculated formula: C44 H56 Cl2 Cu N12 O10
• SMILES: c1ccc(C(=O)CCn2c[n]([Cu]([n]3cnn(c3)CCC(=O)c3ccccc3)([n]3cn(CCC(=O)c4ccccc4)nc3)([n]3cnn(c3)CCC(=O)c3ccccc3)(Cl)Cl)cn2)cc1.O.O.O.O.O.O
• Title of publication: Metal complexes with chloride and triazole-based ligands: investigation of a well-resolved up‒up‒down‒down (uudd) cyclic water tetramer and <i>X</i>—H···Cl (<i>X</i> = O and C) hydrogen-bonding interactions
• Authors of publication: Guo, Jian-Hua
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m344 - m346
• a: 7.9853 ± 0.0006 Å
• b: 10.8365 ± 0.0007 Å
• c: 28.974 ± 0.002 Å
• α: 90°
• β: 95.123 ± 0.001°
• γ: 90°
• Cell volume: 2497.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes