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Information card for entry 2235597
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| Coordinates | 2235597.cif |
|---|---|
| Structure factors | 2235597.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[(<i>E</i>)-(Pyridin-3-ylimino)methyl]phenol |
|---|---|
| Formula | C12 H10 N2 O |
| Calculated formula | C12 H10 N2 O |
| SMILES | Oc1cc(ccc1)/C=N/c1cccnc1 |
| Title of publication | 3-[(<i>E</i>)-(Pyridin-3-ylimino)methyl]phenol |
| Authors of publication | Tahir, M. Nawaz; Ali, Akbar; Umar, M. Naveed; Hussain, Ishtiaq; Shad, Hazoor Ahmad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2072 |
| a | 5.7768 ± 0.0005 Å |
| b | 12.145 ± 0.0011 Å |
| c | 14.8194 ± 0.0013 Å |
| α | 78.207 ± 0.004° |
| β | 89.641 ± 0.003° |
| γ | 77.601 ± 0.004° |
| Cell volume | 993.26 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235597.cif 2235597.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235597.cif 2235597.hkl |
| 181277 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/55. |
2235597.cif 2235597.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235597.cif 2235597.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235597.cif 2235597.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. | 2235597.cif 2235597.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235597.cif 2235597.hkl |
| 64068 | 2012-08-11 | cif/ Adding structures of 2235597 via cif-deposit CGI script. |
2235597.cif |
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Users of the data should acknowledge the original authors of the
structural data.