Information card for entry 2021617

Structure parameters

• Chemical name: [3,14-Diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane]copper(II) bis(perchlorate)‒3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate) (0.69/0.31)
• Formula: C22 H44.62 Cl2 Cu0.69 N4 O8
• Calculated formula: C22 H44.624 Cl2 Cu0.688 N4 O8
• Title of publication: Synthesis, structural characterization, EPR spectroscopy and Hirshfeld surface analysis of a novel Cu^2+^-doped 3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate)
• Authors of publication: Moncol, Jan; Mazúr, Milan; Valko, Marian; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 9.2244 ± 0.0007 Å
• b: 11.554 ± 0.0008 Å
• c: 12.8659 ± 0.0009 Å
• α: 90°
• β: 97.722 ± 0.006°
• γ: 90°
• Cell volume: 1358.8 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1059
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No