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Information card for entry 4109171
Preview
| Coordinates | 4109171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TMC-1 |
|---|---|
| Formula | C20.5 H24 N3 O1.5 |
| Calculated formula | C20.5 H24 N3 O1.5 |
| SMILES | O.O=C(C)C.[n+]1(cc(c(c(c1)C)c1c(cc(cc1C)[C-](C#N)C#N)C)C)C |
| 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 | 11.763 ± 0.003 Å |
| b | 14.137 ± 0.002 Å |
| c | 23.388 ± 0.005 Å |
| α | 90° |
| β | 103.99 ± 0.02° |
| γ | 90° |
| Cell volume | 3773.9 ± 1.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0939 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109171.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109171.cif |
| 57926 | 2012-05-23 | cif/ Adding structures of 4109171 via cif-deposit CGI script. |
4109171.cif |
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Users of the data should acknowledge the original authors of the
structural data.