Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229397
Preview
| Coordinates | 2229397.cif |
|---|---|
| Structure factors | 2229397.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-{[2-(bis{2-[({2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl}methylidene)\ amino]ethyl}amino)ethyl]azaniumylidenemethyl}-4-[(4-methoxyphenyl)diazenyl]\ phenolate |
|---|---|
| Formula | C48 H48 N10 O6 |
| Calculated formula | C48 H48 N10 O6 |
| SMILES | Oc1c(/C=N/CCN(CCNC=c2cc(N=Nc3ccc(OC)cc3)ccc2=O)CC/N=C/c2cc(N=Nc3ccc(OC)cc3)ccc2O)cc(N=Nc2ccc(OC)cc2)cc1 |
| Title of publication | Zwitterionic form of tris({[5-(4-methoxyphenylazo)salicylidene]amino}ethyl)amine |
| Authors of publication | Salehzadeh, Sadegh; Mahdavian, Mahsa; Khalaj, Mehdi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o606 |
| a | 10.5613 ± 0.0009 Å |
| b | 12.1234 ± 0.0005 Å |
| c | 17.2107 ± 0.0009 Å |
| α | 86.418 ± 0.003° |
| β | 89.308 ± 0.002° |
| γ | 88.084 ± 0.003° |
| Cell volume | 2198 ± 0.2 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.1862 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2229397.cif 2229397.hkl |
| 181214 | 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 2/22/93. |
2229397.cif 2229397.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. |
2229397.cif 2229397.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229397.cif 2229397.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. | 2229397.cif 2229397.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229397.cif 2229397.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229397.cif 2229397.hkl |
| 17449 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229397 via cif-deposit CGI script. |
2229397.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.