Information card for entry 7000220

Structure parameters

• Common name: dibromo(2,2'-(1,2-ethanediylbis(1,3-diazolidine-2-yl))bis- pyridine)copper(ii) monohydrate
• Chemical name: dibromo(2,2'-[1,2-ethanediylbis(1,3-diazolidine-2-yl)]bis-pyridine)copper(II) monohydrate
• Formula: C18 H26 Br2 Cu N6 O
• Calculated formula: C18 H26 Br2 Cu N6 O
• SMILES: [Cu]123(Br)[n]4ccccc4[C@@H]4NCC[N]14CC[N]12CCN[C@@H]1c1cccc[n]31.[Br-].O
• Title of publication: Selective complexation of 3d metal(ii) ions with multidentate and chiral isomers derived from condensation of 2-pyridinecarboxaldehyde with triethylenetetramine
• Authors of publication: Lee, Yong-Min; Kim, Eun-Sook; Kim, Hee-Jin; Choi, Hee Jung; Kim, Young-Inn; Kang, Sung Kwon; Choi, Sung-Nak
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 1
• Pages of publication: 126 - 133
• a: 8.0217 ± 0.0006 Å
• b: 8.9627 ± 0.0007 Å
• c: 29.924 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2151.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No