Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226861
Preview
| Coordinates | 2226861.cif |
|---|---|
| Structure factors | 2226861.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline |
|---|---|
| Formula | C16 H16 Br N O3 |
| Calculated formula | C16 H16 Br N O3 |
| SMILES | Brc1ccc(/N=C/c2c(OC)c(OC)c(OC)cc2)cc1 |
| Title of publication | (<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline |
| Authors of publication | Fejfarová, Karla; Khalaji, Aliakbar Dehno; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2062 |
| a | 7.9103 ± 0.0003 Å |
| b | 9.9902 ± 0.0004 Å |
| c | 10.7821 ± 0.0003 Å |
| α | 93.068 ± 0.003° |
| β | 108.568 ± 0.003° |
| γ | 109.679 ± 0.003° |
| Cell volume | 748.1 ± 0.05 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0259 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.73 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226861.cif 2226861.hkl |
| 181189 | 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 2/22/68. |
2226861.cif 2226861.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2226861.cif 2226861.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226861.cif 2226861.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. | 2226861.cif 2226861.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226861.cif 2226861.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226861.cif 2226861.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226861.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.