Information card for entry 2005250

Structure parameters

• Formula: C11 H27 Cl2 Cu N5 O8
• Calculated formula: C11 H27 Cl2 Cu N5 O8
• SMILES: [Cu]123([N](CCC[NH2]1)(CCC[NH2]2)CCC[NH2]3)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: (Acetonitrile)[<i>N</i>,<i>N</i>-bis(3-aminopropyl)-1,3-propanediamine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']copper(II) Diperchlorate
• Authors of publication: Dittler-Klingemann, A. M.; Hahn, F. E.; Orvig, C.; Rettig, S. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1957 - 1959
• a: 11.815 ± 0.003 Å
• b: 19.334 ± 0.002 Å
• c: 8.839 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.1 ± 0.7 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2274
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0339
• Goodness-of-fit parameter for significantly intense reflections: 1.581
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No