Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238333
Preview
Coordinates | 2238333.cif |
---|---|
Structure factors | 2238333.hkl |
Original IUCr paper | HTML |
Common name | 4-Fluoro-N-[3,4,5-trimethoxybenzylidene]aniline |
---|---|
Chemical name | 4-Fluoro-<i>N</i>-[(<i>E</i>)-3,4,5-trimethoxybenzylidene]aniline |
Formula | C16 H16 F N O3 |
Calculated formula | C16 H16 F N O3 |
SMILES | COc1cc(/C=N/c2ccc(cc2)F)cc(c1OC)OC |
Title of publication | 4-Fluoro-<i>N</i>-[(<i>E</i>)-3,4,5-trimethoxybenzylidene]aniline |
Authors of publication | Balachandar, R. K.; Kalainathan, S.; Eappen, Shibu M.; Podder, Jiban |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 8 |
Pages of publication | o1234 |
a | 7.1147 ± 0.0009 Å |
b | 8.3841 ± 0.0009 Å |
c | 12.9217 ± 0.0013 Å |
α | 90° |
β | 105.266 ± 0.005° |
γ | 90° |
Cell volume | 743.59 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0613 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.1126 |
Weighted residual factors for all reflections included in the refinement | 0.1282 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181305 (current) | 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 2/23/83. |
2238333.cif 2238333.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. |
2238333.cif 2238333.hkl |
89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238333.cif 2238333.hkl |
89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238333.cif 2238333.hkl |
88169 | 2013-09-04 | cif/ Adding structures of 2238333 via cif-deposit CGI script. |
2238333.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.