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Information card for entry 7219249
Preview
Coordinates | 7219249.cif |
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Original paper (by DOI) | HTML |
Formula | C41 H36 N0 O3 |
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Calculated formula | C41 H36 O3 |
SMILES | c1c(ccc(c1)OC)c1c2c3c4c(c1)c(cc(c4ccc3cc(c2)C(C)(C)C)c1ccc(OC)cc1)c1ccc(OC)cc1 |
Title of publication | Iron(iii) bromide catalyzed bromination of 2-tert-butylpyrene and corresponding position-dependent aryl-functionalized pyrene derivatives |
Authors of publication | Feng, Xing; Hu, Jian-Yong; Tomiyasu, Hirotsugu; Tao, Zhu; Redshaw, Carl; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.; Wei, Xian-Fu; Yamato, Takehiko |
Journal of publication | RSC Adv. |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 12 |
Pages of publication | 8835 |
a | 10.299 ± 0.006 Å |
b | 12.845 ± 0.007 Å |
c | 13.482 ± 0.012 Å |
α | 111.174 ± 0.009° |
β | 103.142 ± 0.01° |
γ | 102.291 ± 0.007° |
Cell volume | 1531.7 ± 1.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.1347 |
Residual factor for significantly intense reflections | 0.0911 |
Weighted residual factors for significantly intense reflections | 0.2372 |
Weighted residual factors for all reflections included in the refinement | 0.2649 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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