Information card for entry 1511776

Structure parameters

• Chemical name: 5,5'-(ethane-1,1-diyl)bis(1-cyanato- 2-methoxy-4-methylbenzene)
• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: O(C#N)c1cc(C(c2cc(OC#N)c(OC)cc2C)CC)c(cc1OC)C
• Title of publication: Synthesis, characterization, and cure chemistry of renewable bis(cyanate) esters derived from 2-methoxy-4-methylphenol.
• Authors of publication: Meylemans, Heather A.; Harvey, Benjamin G.; Reams, Josiah T.; Guenthner, Andrew J.; Cambrea, Lee R.; Groshens, Thomas J.; Baldwin, Lawrence C.; Garrison, Michael D.; Mabry, Joseph M.
• Journal of publication: Biomacromolecules
• Year of publication: 2013
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 771 - 780
• a: 9.0462 ± 0.0006 Å
• b: 15.0946 ± 0.001 Å
• c: 14.9988 ± 0.001 Å
• α: 90°
• β: 102.966 ± 0.001°
• γ: 90°
• Cell volume: 1995.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No