Information card for entry 4126196

Structure parameters

• Formula: C38 H44 Br2 N2 O2 S4
• Calculated formula: C38 H44 Br2 N2 O2 S4
• 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: 5.5076 ± 0.0003 Å
• b: 11.903 ± 0.0007 Å
• c: 14.5103 ± 0.0008 Å
• α: 86.927 ± 0.003°
• β: 81.604 ± 0.003°
• γ: 76.84 ± 0.003°
• Cell volume: 916.14 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No