Information card for entry 1543612

Structure parameters

• Formula: C2 H9 Cl2 Cu N9 O3
• Calculated formula: C2 H9 Cl2 Cu N9 O3
• SMILES: [Cu]1(Cl)([n]2c([nH]nn2)Nc2[n]1nn[nH]2)([OH2])Cl.O.O
• Title of publication: Chlorine anion-pi and pi‒pi- interactions in two tetrazolyl derivative based Cu2+ complexes and quantum chemical calculations
• Authors of publication: Nan Li; Wen-Bin Chen; Yang-Fan Guan; Zhen-Jie OuYang; Wen Dong
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 349 - 352
• a: 7.2037 ± 0.0001 Å
• b: 8.2823 ± 0.0002 Å
• c: 9.993 ± 0.0002 Å
• α: 79.479 ± 0.001°
• β: 78.941 ± 0.001°
• γ: 82.109 ± 0.001°
• Cell volume: 572.07 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No