Information card for entry 1519616

Structure parameters

• Formula: C11 H8 I N O3
• Calculated formula: C11 H8 I N O3
• SMILES: ICCOC(=O)C(=C1C=CC(=O)C=C1)C#N
• Title of publication: Twofold Helical Polymerization: Thermal Solid-State Polymerization of 7-Cyano-7-(2′-haloethoxycarbonyl)-1,4-benzoquinone Methides
• Authors of publication: Itoh, Takahito; Tachino, Kyoko; Akira, Naoki; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Macromolecules
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 9
• Pages of publication: 2935
• a: 8.2224 ± 0.0003 Å
• b: 9.2785 ± 0.0003 Å
• c: 15.4339 ± 0.0007 Å
• α: 90.007 ± 0.003°
• β: 90.047 ± 0.003°
• γ: 96.421 ± 0.003°
• Cell volume: 1170.09 ± 0.08 ų
• Cell temperature: 213.1 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 significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.4875
• Goodness-of-fit parameter for all reflections included in the refinement: 4.767
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No