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Information card for entry 4109168
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| Coordinates | 4109168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-(4-Hydroxy-2,6-dimethyl-phenyl)-1,3,5-trimethyl-pyridiniumiodide |
|---|---|
| Formula | C16 H22 I N O2 |
| Calculated formula | C16 H22 I N O2 |
| SMILES | [I-].Oc1cc(c(c2c(c[n+](cc2C)C)C)c(c1)C)C.O |
| Title of publication | Ultralarge Hyperpolarizability Twisted π-Electron System Electro-Optic Chromophores: Synthesis, Solid-State and Solution-Phase Structural Characteristics, Electronic Structures, Linear and Nonlinear Optical Properties, and Computational Studies |
| Authors of publication | Hu Kang; Antonio Facchetti; Hua Jiang; Elena Cariati; Stefania Righetto; Renato Ugo; Cristiano Zuccaccia; Alceo Macchioni; Charlotte L. Stern; Zhifu Liu; Seng-Tiong Ho; Eric C. Brown; Mark A. Ratner; Tobin J. Marks |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 3267 - 3286 |
| a | 27.251 ± 0.007 Å |
| b | 11.561 ± 0.0018 Å |
| c | 11.868 ± 0.003 Å |
| α | 90° |
| β | 109.661 ± 0.015° |
| γ | 90° |
| Cell volume | 3521 ± 1.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178837 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91. |
4109168.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109168.cif |
| 57923 | 2012-05-23 | cif/ Adding structures of 4109168 via cif-deposit CGI script. |
4109168.cif |
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Users of the data should acknowledge the original authors of the
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