Information card for entry 4107897

Structure parameters

• Formula: C20 H18 I4 N4 O2
• Calculated formula: C20 H18 I4 N4 O2
• SMILES: C(=O)(C(=O)NCCCCC#N)NCCCCC#N.IC#CC#CI.C(#CI)C#CI
• Title of publication: Poly(diiododiacetylene): Preparation, Isolation, and Full Characterization of a Very Simple Poly(diacetylene)
• Authors of publication: Liang Luo; Christopher Wilhelm; Aiwu Sun; Clare P. Grey; Joseph W. Lauher; Nancy S. Goroff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7702 - 7709
• a: 4.98 ± 0.004 Å
• b: 8.509 ± 0.006 Å
• c: 16.242 ± 0.012 Å
• α: 92.121 ± 0.011°
• β: 96.382 ± 0.014°
• γ: 97.568 ± 0.012°
• Cell volume: 677.1 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.3385
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No