Information card for entry 2019058

Structure parameters

• Chemical name: (3,10-C-<i>meso</i>-3,5,7,7,10,12,14,14-Octamethyl-1,4,8,11-tetraazacyclotetradecane)bis(perchlorato-κ<i>O</i>)copper(II)
• Formula: C18 H40 Cl2 Cu N4 O8
• Calculated formula: C18 H40 Cl2 Cu N4 O8
• SMILES: C1[NH]2C(C[C@@H](C)[NH]3[C@H](C)C[NH]4[Cu]23[NH]([C@H](CC4(C)C)C)[C@H]1C)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Two solvatomorphic forms of a copper complex formulated as Cu(<i>L</i>^1^)(ClO~4~)~2~·1.2H~2~O and Cu(<i>L</i>^1^)(ClO~4~)~2~, where <i>L</i>^1^ is 3,10-C-<i>meso</i>-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
• Authors of publication: Nath, Babul Chandra; 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: 7
• Pages of publication: 689 - 695
• a: 9.0206 ± 0.0002 Å
• b: 16.7979 ± 0.0004 Å
• c: 17.3754 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2632.84 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes