Information card for entry 1519619

Structure parameters

• Formula: C11 H8 F N O3
• Calculated formula: C11 H8 F N O3
• SMILES: FCCOC(=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: 10.072 ± 0.002 Å
• b: 5.665 ± 0.001 Å
• c: 17.929 ± 0.003 Å
• α: 90°
• β: 103.34 ± 0.02°
• γ: 90°
• Cell volume: 995.4 ± 0.3 ų
• Cell temperature: 93.2 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 significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No