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Information card for entry 2229911
Preview
| Coordinates | 2229911.cif |
|---|---|
| Structure factors | 2229911.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-[(4-nitrophenyl)iminiomethyl]naphthalen-2-olate |
|---|---|
| Formula | C17 H12 N2 O3 |
| Calculated formula | C17 H12 N2 O3 |
| SMILES | O=C1\C(c2c(cccc2)C=C1)=C/Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Zwitterionic (<i>E</i>)-1-[(4-nitrophenyl)iminiomethyl]naphthalen-2-olate |
| Authors of publication | Damous, Maamar; Hamlaoui, Meriem; Bouacida, Sofiane; Merazig, Hocine; Daran, Jean-Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1123 - o1124 |
| a | 8.0503 ± 0.0006 Å |
| b | 12.8174 ± 0.0009 Å |
| c | 13.1833 ± 0.001 Å |
| α | 90° |
| β | 97.271 ± 0.005° |
| γ | 90° |
| Cell volume | 1349.37 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1546 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229911.cif 2229911.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229911.cif 2229911.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229911.cif 2229911.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229911.cif 2229911.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229911.cif 2229911.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229911.cif 2229911.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229911.cif 2229911.hkl |
| 19962 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229911 via cif-deposit CGI script. |
2229911.cif |
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Users of the data should acknowledge the original authors of the
structural data.