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Information card for entry 4029374
Preview
Coordinates | 4029374.cif |
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Original paper (by DOI) | HTML |
Formula | C51 H32 Cl2 N2 |
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Calculated formula | C51 H32 Cl2 N2 |
SMILES | c1ccc(cc1)c1c2c3cccc4ccc5cccc(c5c34)c2c(c2ccccc2)c2cc3c(c4ccccc4)nnc(c4ccccc4)c3cc12.ClCCl |
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 | 10.9885 ± 0.0004 Å |
b | 11.6518 ± 0.0004 Å |
c | 15.3264 ± 0.0006 Å |
α | 85.393 ± 0.003° |
β | 89.268 ± 0.003° |
γ | 73.761 ± 0.003° |
Cell volume | 1877.85 ± 0.12 Å3 |
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 | 0.0912 |
Residual factor for significantly intense reflections | 0.0798 |
Weighted residual factors for significantly intense reflections | 0.2375 |
Weighted residual factors for all reflections included in the refinement | 0.2585 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029374.html
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