Information card for entry 1552746

Structure parameters

• Formula: C28 H26 I4 N4 O2
• Calculated formula: C28 H26 I4 N4 O2
• SMILES: [C]C(\I)=C(C#CI)\C#CC(\I)=C(C#CI)\[C].C(CCCC#N)CCNC(=O)C(=O)NCCCCCCC#N
• Title of publication: Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne Cocrystals
• Authors of publication: Freitag, Matthew; DeCicco, Racquel C.; Black, Allison; Ang, Xiuzhu; Young, Christopher N.; Resch, Daniel; Halada, Gary P.; Phillips, Brian L.; Goroff, Nancy S.
• Journal of publication: Macromolecules
• Year of publication: 2019
• Journal volume: 52
• Journal issue: 22
• Pages of publication: 8563
• a: 4.891 ± 0.0002 Å
• b: 8.2349 ± 0.0006 Å
• c: 20.7211 ± 0.0015 Å
• α: 90.726 ± 0.006°
• β: 96.62 ± 0.005°
• γ: 90.949 ± 0.005°
• Cell volume: 828.81 ± 0.09 ų
• 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: 0.1384
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.209
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0394
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No