Information card for entry 4029372

Structure parameters

• Formula: C46 H26 N2 S2
• Calculated formula: C46 H26 N2 S2
• SMILES: s1c(c2c3cc4c(c(c5c(c4c4ccccc4)c4c6c7c5cccc7ccc6ccc4)c4ccccc4)cc3c(c3sccc3)nn2)ccc1
• Title of publication: [4 + 2] Cycloaddition Reaction To Approach Diazatwistpentacenes: Synthesis, Structures, Physical Properties, and Self-assembly.
• Authors of publication: Li, Junbo; Li, Peizhou; Wu, Jiansheng; Gao, Junkuo; Xiong, Wei-Wei; Zhang, Guodong; Zhao, Yanli; Zhang, Qichun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4438 - 4445
• a: 10.3831 ± 0.0006 Å
• b: 13.0198 ± 0.0005 Å
• c: 13.2997 ± 0.0006 Å
• α: 81.765 ± 0.003°
• β: 78.203 ± 0.004°
• γ: 70.812 ± 0.004°
• Cell volume: 1656.55 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No