Information card for entry 4029373

Structure parameters

• Formula: C48 H28 N4
• Calculated formula: C48 H28 N4
• SMILES: c1ccc(cc1)c1c2c3cccc4ccc5cccc(c5c34)c2c(c2ccccc2)c2cc3c(c(c4ccccn4)nnc3c3ccccn3)cc12
• 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: 26.9975 ± 0.0006 Å
• b: 14.9487 ± 0.0003 Å
• c: 16.8201 ± 0.0004 Å
• α: 90°
• β: 99.47 ± 0.002°
• γ: 90°
• Cell volume: 6695.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No