Information card for entry 2213849

Structure parameters

• Chemical name: Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide
• Formula: C8 H20 I4 N4 Zn
• Calculated formula: C8 H20 I4 N4 Zn
• SMILES: C1C[NH]2CC[NH]3CC[NH]4CC[NH]1[Zn]234I.I[I-]I
• Title of publication: Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide
• Authors of publication: Du, Jun; Jia, Mo; Li, Yi-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1629 - m1629
• a: 8.596 ± 0.001 Å
• b: 9.12 ± 0.001 Å
• c: 12.342 ± 0.002 Å
• α: 94.894 ± 0.002°
• β: 104.707 ± 0.002°
• γ: 91.295 ± 0.002°
• Cell volume: 931.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes