Information card for entry 4126195

Structure parameters

• Formula: C14 H10 N2 O2 S2
• Calculated formula: C14 H10 N2 O2 S2
• SMILES: C1(=O)NC(=C\c2cccs2)/C(=O)N/C1=C\c1cccs1
• Title of publication: para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers.
• Authors of publication: Liu, Xuncheng; He, Bo; Anderson, Christopher L.; Kang, Jun; Chen, Teresa; Chen, Jinxiang; Feng, Shizhen; Zhang, Lianjie; Kolaczkowski, Matthew A.; Teat, Simon J.; Brady, Michael A.; Zhu, Chenhui; Wang, Lin-Wang; Chen, Junwu; Liu, Yi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 24
• Pages of publication: 8355 - 8363
• a: 3.8141 ± 0.0005 Å
• b: 5.585 ± 0.0008 Å
• c: 14.3443 ± 0.0019 Å
• α: 95.385 ± 0.009°
• β: 96.169 ± 0.009°
• γ: 94.844 ± 0.008°
• Cell volume: 301.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No