Information card for entry 2209755

Structure parameters

• Chemical name: Aquadi-μ-chloro-bis(diethylenetriamine)dicopper(II) dichloride
• Formula: C8 H28 Cl4 Cu2 N6 O
• Calculated formula: C8 H28 Cl4 Cu2 N6 O
• SMILES: [Cu]123([Cl][Cu]45([Cl]1)[NH2]CC[NH]4CC[NH2]5)([OH2])[NH2]CC[NH]2CC[NH2]3.[Cl-].[Cl-]
• Title of publication: Aquadi-μ-chloro-bis(diethylenetriamine)dicopper(II) dichloride: a redetermination at 180 K
• Authors of publication: Gernon, Tammy L.; Creaven, Bernadette S.; McGinley, John; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1958 - m1960
• a: 11.6882 ± 0.0005 Å
• b: 14.5158 ± 0.0006 Å
• c: 12.7477 ± 0.0006 Å
• α: 90°
• β: 114.124 ± 0.001°
• γ: 90°
• Cell volume: 1973.93 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes