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Information card for entry 2018576
Preview
| Coordinates | 2018576.cif |
|---|---|
| Structure factors | 2018576.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-({[4-(diethylamino)phenyl]imino}methyl)-4-nitrophenol |
|---|---|
| Formula | C17 H19 N3 O3 |
| Calculated formula | C17 H19 N3 O3 |
| Title of publication | Two (<i>E</i>)-2-({[4-(dialkylamino)phenyl]imino}methyl)-4-nitrophenols |
| Authors of publication | Valkonen, Arto; Kolehmainen, Erkki; Grzegórska, Aleksandra; Ośmiałowski, Borys; Gawinecki, Ryszard; Rissanen, Kari |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o279 - o282 |
| a | 6.5848 ± 0.0001 Å |
| b | 22.2544 ± 0.0004 Å |
| c | 10.8735 ± 0.0002 Å |
| α | 90° |
| β | 106.811 ± 0.001° |
| γ | 90° |
| Cell volume | 1525.32 ± 0.05 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0859 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018576.cif 2018576.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018576.cif 2018576.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018576.cif 2018576.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2018576.cif 2018576.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018576.cif 2018576.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. | 2018576.cif 2018576.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018576.cif 2018576.hkl |
| 65980 | 2012-09-06 | cif/ Adding structures of 2018575, 2018576 via cif-deposit CGI script. |
2018576.cif |
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Users of the data should acknowledge the original authors of the
structural data.