Information card for entry 4002015

Structure parameters

• Formula: C42 H42 N2 O2 S2
• Calculated formula: C42 H42 N2 O2 S2
• Title of publication: Thiophene Fused Azacoronenes: Regioselective Synthesis, Self-Organization, Charge Transport and Its Incorporation in Conjugated Polymers
• Authors of publication: He, Bo; Pun, Andrew B.; Klivansky, Liana M.; McGough, Alexandra M.; Ye, Yifan; Zhu, Junfa; Guo, Jinghua; Teat, Simon J.; Liu, Yi
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3920
• a: 18.917 ± 0.002 Å
• b: 5.0175 ± 0.0006 Å
• c: 17.6728 ± 0.0019 Å
• α: 90°
• β: 95.137 ± 0.006°
• γ: 90°
• Cell volume: 1670.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No