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Information card for entry 1503090
Preview
| Coordinates | 1503090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H12 N2 O2 |
|---|---|
| Calculated formula | C21 H12 N2 O2 |
| SMILES | O=C1c2c(cccc2)C(=O)c2c1c1[nH]c(nc1cc2)c1ccccc1 |
| Title of publication | Specific recognition and sensing of CN- in sodium cyanide solution. |
| Authors of publication | Saha, Sukdeb; Ghosh, Amrita; Mahato, Prasenjit; Mishra, Sandhya; Mishra, Sanjiv K.; Suresh, E.; Das, Satyabrata; Das, Amitava |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 3406 - 3409 |
| a | 15.444 ± 0.004 Å |
| b | 7.4809 ± 0.0017 Å |
| c | 14.862 ± 0.003 Å |
| α | 90° |
| β | 116.866 ± 0.004° |
| γ | 90° |
| Cell volume | 1531.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1114 |
| Residual factor for significantly intense reflections | 0.0934 |
| Weighted residual factors for significantly intense reflections | 0.172 |
| Weighted residual factors for all reflections included in the refinement | 0.1798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.308 |
| Diffraction radiation wavelength | 0.71073 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. |
1503090.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. |
1503090.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503090.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503090.cif |
| 37003 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503090, 1503091 via cif-deposit CGI script. |
1503090.cif |
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Users of the data should acknowledge the original authors of the
structural data.