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Information card for entry 1554110
Preview
Coordinates | 1554110.cif |
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Original paper (by DOI) | HTML |
Formula | C50 H42 Cl10 Sb |
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Calculated formula | C50 H42 Cl10 Sb |
SMILES | c12c3cc(cc1c1c(c4c2c(c2c3c3c(c5c2cccc5)cccc3)cc(c4)C(C)(C)C)c2ccccc2c2c1cccc2)C(C)(C)C.C(Cl)Cl.Cl[Sb](Cl)(Cl)(Cl)(Cl)[Cl-].C(Cl)Cl |
Title of publication | Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis |
Authors of publication | Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2018 |
Journal volume | 122 |
Journal issue | 43 |
Pages of publication | 24527 |
a | 9.8602 ± 0.0003 Å |
b | 10.0886 ± 0.0002 Å |
c | 14.1215 ± 0.0003 Å |
α | 71.273 ± 0.001° |
β | 74.028 ± 0.001° |
γ | 61.981 ± 0.001° |
Cell volume | 1161.38 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0251 |
Residual factor for significantly intense reflections | 0.0242 |
Weighted residual factors for significantly intense reflections | 0.0636 |
Weighted residual factors for all reflections included in the refinement | 0.0643 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1554110.html
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