Information card for entry 2241731

Structure parameters

• Chemical name: [2,7,12-Trimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-\ 1(17),13,15-triene-κ^4^<i>N</i>]copper(II) bis(perchlorate)
• Formula: C16 H28 Cl2 Cu N4 O8
• Calculated formula: C16 H28 Cl2 Cu N4 O8
• SMILES: [Cu]123([n]4c5cccc4[C@H]([NH]1CCC[N]2(C)CCC[NH]3[C@H]5C)C)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Synthesis and crystal structure of [2,7,12-trimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-κ^4^<i>N</i>]copper(II) bis(perchlorate)
• Authors of publication: Hilvano, Edward Gabrielle V.; Yang, Guang; Emnacen, Inno A.; Rybak-Akimova, Elena V.; Billones, Junie B.; Carrillo, Maria Constancia O.; Noll, Bruce C.; Organo, Voltaire G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 1009 - 1012
• a: 8.6918 ± 0.0012 Å
• b: 12.0588 ± 0.0016 Å
• c: 20.068 ± 0.003 Å
• α: 90°
• β: 90.153 ± 0.003°
• γ: 90°
• Cell volume: 2103.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0272
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes