Information card for entry 2010738

Structure parameters

• Chemical name: trans-Diaqua(C-meso-5,12-dimethyl-1,4,8,11- tetraazacyclotetradecane-N,N',N'',N''')copper(II) dichloride dihydrate
• Formula: C12 H36 Cl2 Cu N4 O4
• Calculated formula: C12 H36 Cl2 Cu N4 O4
• SMILES: [Cu]123([OH2])([OH2])[NH]4CC[NH]1[C@@H](CC[NH]2CC[NH]3[C@H](CC4)C)C.[Cl-].[Cl-].O.O
• Title of publication: <i>trans</i>-Diaqua(<i>C</i>-<i>meso</i>-5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II) dichloride dihydrate
• Authors of publication: Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Tung, Shu-Fang; Chung, Chung-Sun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 301 - 302
• a: 8.043 ± 0.001 Å
• b: 17.482 ± 0.004 Å
• c: 15.237 ± 0.003 Å
• α: 90°
• β: 102.3 ± 0.01°
• γ: 90°
• Cell volume: 2093.3 ± 0.7 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: 0.041
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes