Information card for entry 1552747

Structure parameters

• Common name: C8I2nitrilecocrystal
• Formula: C36 H32 I4 N6 O2
• Calculated formula: C36 H32 I4 N6 O2
• SMILES: C(#CC#CC#CC#CI)I.N(CCCCCCC#N)C(=O)C(=O)NCCCCCCC#N.CC#N.C(#CC#CC#CC#CI)I.CC#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: 5.144 ± 0.005 Å
• b: 14.442 ± 0.005 Å
• c: 26.48 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.445 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1965 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No