Information card for entry 2005281

Structure parameters

• Chemical name: Aqua[bis(3-aminopropyl)amine-N,N',N''](glutarato)copper tetrahydrate
• Formula: C11 H33 Cu N3 O9
• Calculated formula: C11 H33 Cu N3 O9
• SMILES: [Cu]12(OC(=O)CCCC(=O)[O-])([OH2])([OH2])[NH2]CCC[NH]1CCC[NH2]2.O.O.O
• Title of publication: Aqua[bis(3-aminopropyl)amine-<i>N</i>,<i>N</i>',<i>N</i>''](glutarato-<i>O</i>)copper(II) Tetrahydrate
• Authors of publication: Pajunen, A.; Pajunen, S.; Kivikoski, J.; Valkonen, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1901 - 1903
• a: 8.3934 ± 0.0008 Å
• b: 10.009 ± 0.001 Å
• c: 11.954 ± 0.001 Å
• α: 71.137 ± 0.008°
• β: 94.378 ± 0.008°
• γ: 93.974 ± 0.009°
• Cell volume: 946.48 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.0807
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No