Information card for entry 2208016

Structure parameters

• Chemical name: [N-(2-Ammonioethyl)ethylenediamine-κ^2^N,N'][hydrogen N-(phosphonatomethyl)iminodiacetato]copper(II) sesquihydrate
• Formula: C9 H24 Cu N4 O8.5 P
• Calculated formula: C9 H24 Cu N4 O8.5 P
• SMILES: [Cu]1234([N](CP(=O)(O1)O)(CC(=O)O2)CC(=O)O3)[NH2]CC[NH]4CC[NH3+].O.O
• Title of publication: [<i>N</i>-(2-Ammonioethyl)ethylenediamine-κ^2^<i>N</i>,<i>N</i>'][hydrogen <i>N</i>-(phosphonatomethyl)iminodiacetato]copper(II) sesquihydrate
• Authors of publication: Shi, Fa-Nian; Almeida Paz, Filipe A.; Trindade, Tito; Rocha, João
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m335 - m338
• a: 15.554 ± 0.003 Å
• b: 9.5377 ± 0.0019 Å
• c: 21.441 ± 0.004 Å
• α: 90°
• β: 100.86 ± 0.03°
• γ: 90°
• Cell volume: 3123.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes