Information card for entry 1564903

Structure parameters

• Formula: C23 H15 N3 O3
• Calculated formula: C23 H15 N3 O3
• SMILES: O(c1ccc(C(c2ccc(OC#N)cc2)(c2ccc(OC#N)cc2)C)cc1)C#N
• Title of publication: Solvent-induced changes in the reactivity of tricyanate esters undergoing thermal polymerization
• Authors of publication: Galukhin, Andrey; Nikolaev, Ilya; Nosov, Roman; Islamov, Daut; Vyazovkin, Sergey
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 6179 - 6187
• a: 15.6119 ± 0.0002 Å
• b: 13.3664 ± 0.0002 Å
• c: 8.8742 ± 0.0001 Å
• α: 90°
• β: 98.224 ± 0.001°
• γ: 90°
• Cell volume: 1832.78 ± 0.04 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No