Information card for entry 2018554

Structure parameters

• Chemical name: aqua(hexamethylenetetramine-κ<i>N</i>)(iminodiacetato- κ^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
• Formula: C10 H19 Cu N5 O5
• Calculated formula: C10 H19 Cu N5 O5
• SMILES: [Cu]12([NH](CC(=O)O1)CC(=O)O2)([N]12CN3CN(C1)CN(C2)C3)[OH2]
• Title of publication: A new potential NLO compound with a supramolecular layered structure: aqua(hexamethylenetetramine-κ<i>N</i>)(iminodiacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II)
• Authors of publication: He, Jiao-Jiao; Chai, Wen-Xiang; Song, Li; Niu, Feng; Fang, Xiao-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m206 - m208
• a: 9.8 ± 0.002 Å
• b: 19.039 ± 0.004 Å
• c: 6.8975 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1287 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes