Information card for entry 2205336

Structure parameters

• Chemical name: mer-Bis(diethylenetriamine)zinc(II) dichloride monohydrate
• Formula: C8 H28 Cl2 N6 O Zn
• Calculated formula: C8 H28 Cl2 N6 O Zn
• SMILES: [Zn]1234([NH2]CC[NH]1CC[NH2]2)[NH2]CC[NH]3CC[NH2]4.O.[Cl-].[Cl-]
• Title of publication: <i>mer</i>-Bis(diethylenetriamine)zinc(II) dichloride monohydrate
• Authors of publication: Liu, Bing; Huo, Fang-Jun; Jiang, Xiao-Ming; Yang, Bing-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m598 - m600
• a: 13.436 ± 0.004 Å
• b: 8.811 ± 0.002 Å
• c: 13.924 ± 0.004 Å
• α: 90°
• β: 102.03 ± 0.004°
• γ: 90°
• Cell volume: 1612.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes