Information card for entry 2019102

Structure parameters

• Chemical name: (<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)bis(perchlorato-κ<i>O</i>)copper(II)
• Formula: C16 H36 Cl2 Cu N4 O8
• Calculated formula: C16 H36 Cl2 Cu N4 O8
• SMILES: C1[NH]2C(C[C@H](C)[NH]3CC[NH]4[Cu]23[NH]([C@@H](CC4(C)C)C)C1)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Three transition-metal complexes with the macrocyclic ligand <i>meso</i>-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (<i>L</i>): [Cu(ClO~4~)~2~(<i>L</i>)], [Zn(NO~3~)~2~(<i>L</i>)] and [CuCl(<i>L</i>)(H~2~O)]Cl
• Authors of publication: Yasmin, Sabina; Suarez, Sebastián; Doctorovich, Fabio; Roy, Tapashi G.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 862 - 867
• a: 8.46 ± 0.005 Å
• b: 9.162 ± 0.005 Å
• c: 15.506 ± 0.005 Å
• α: 90°
• β: 98.097 ± 0.005°
• γ: 90°
• Cell volume: 1189.9 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes