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Information card for entry 4106306
Preview
| Coordinates | 4106306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H13 N O2 |
|---|---|
| Calculated formula | C16 H13 N O2 |
| SMILES | O=C1n2c(c3c(c2C(=O)C1)c1ccccc1CC3)C |
| Title of publication | Chemical-Stimuli-Controllable Circularly Polarized Luminescence from Anion-Responsive π-Conjugated Molecules |
| Authors of publication | Hiromitsu Maeda; Yuya Bando; Konomi Shimomura; Ippei Yamada; Masanobu Naito; Kazuyuki Nobusawa; Hiroyuki Tsumatori; Tsuyoshi Kawai |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 9266 - 9269 |
| a | 8.696 ± 0.004 Å |
| b | 16.687 ± 0.009 Å |
| c | 9.096 ± 0.004 Å |
| α | 90° |
| β | 116.168 ± 0.018° |
| γ | 90° |
| Cell volume | 1184.6 ± 1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106306.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4106306.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4106306.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106306.cif |
| 53104 | 2012-04-17 | cif/ Adding structures of 4106306 via cif-deposit CGI script. |
4106306.cif |
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Users of the data should acknowledge the original authors of the
structural data.