Information card for entry 2240382

Structure parameters

• Chemical name: <i>trans</i>-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(perchlorato-κ<i>O</i>)copper(II)
• Formula: C16 H38 Cl2 Cu N6 O8
• Calculated formula: C16 H38 Cl2 Cu N6 O8
• SMILES: C1[NH]2CN(C[NH]3CC[NH]4[Cu]23[NH](CN(C4)CCCC)C1)CCCC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Crystal structure of <i>trans</i>-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(perchlorato-κ<i>O</i>)copper(II) from synchrotron data
• Authors of publication: Kim, Dae-Woong; Shin, Jong Won; Moon, Dohyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 136 - 138
• a: 8.223 ± 0.0016 Å
• b: 8.36 ± 0.0017 Å
• c: 10.039 ± 0.002 Å
• α: 92.87 ± 0.03°
• β: 96.12 ± 0.03°
• γ: 116.6 ± 0.03°
• Cell volume: 609.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.62998 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes