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Information card for entry 1503256
Preview
| Coordinates | 1503256.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H10 Br N O |
|---|---|
| Calculated formula | C10 H10 Br N O |
| SMILES | Brc1cc2c(N(C(=O)C2)CC)cc1 |
| Title of publication | Switching high two-photon efficiency: from 3,8,13-substituted triindole derivatives to their 2,7,12-isomers. |
| Authors of publication | Ji, Lei; Fang, Qi; Yuan, Mao-Sen; Liu, Zhi-Qiang; Shen, Yu-Xiang; Chen, Hong-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 22 |
| Pages of publication | 5192 - 5195 |
| a | 7.8592 ± 0.0001 Å |
| b | 10.66 ± 0.0002 Å |
| c | 12.4028 ± 0.0002 Å |
| α | 90° |
| β | 104.485 ± 0.001° |
| γ | 90° |
| Cell volume | 1006.07 ± 0.03 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503256.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503256.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1503256.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503256.cif |
| 37133 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503256 via cif-deposit CGI script. |
1503256.cif |
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Users of the data should acknowledge the original authors of the
structural data.