Information card for entry 2019104

Structure parameters

• Chemical name: Aquachlorido(<i>meso</i>-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)copper(II) chloride
• Formula: C16 H38 Cl2 Cu N4 O
• Calculated formula: C16 H38 Cl2 Cu N4 O
• SMILES: [Cu]123([NH]4CC[NH]3[C@@H](CC([NH]2CC[NH]1[C@H](CC4(C)C)C)(C)C)C)(Cl)[OH2].[Cl-]
• 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: 14.035 ± 0.0004 Å
• b: 11.6288 ± 0.0002 Å
• c: 13.8132 ± 0.0004 Å
• α: 90°
• β: 111.255 ± 0.003°
• γ: 90°
• Cell volume: 2101.1 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes