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Information card for entry 2235637
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| Coordinates | 2235637.cif |
|---|---|
| Structure factors | 2235637.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Dichloro-2-[(<i>E</i>)-(2-{[(<i>E</i>)-3,5-dichloro-2-oxidobenzylidene]azaniumyl}ethyl)iminiumylmethyl]phenolate |
|---|---|
| Formula | C16 H12 Cl4 N2 O2 |
| Calculated formula | C16 H12 Cl4 N2 O2 |
| SMILES | ClC1=CC(=C/NCCN/C=C2/C=C(Cl)C=C(C2=O)Cl)/C(=O)C(=C1)Cl |
| Title of publication | 4,6-Dichloro-2-[(<i>E</i>)-(2-{[(<i>E</i>)-3,5-dichloro-2-oxidobenzylidene]azaniumyl}ethyl)iminiumylmethyl]phenolate |
| Authors of publication | Kia, Reza; Kargar, Hadi; Adabi Ardakani, Amir; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2242 - o2243 |
| a | 20.0505 ± 0.0014 Å |
| b | 10.146 ± 0.0009 Å |
| c | 9.0579 ± 0.0006 Å |
| α | 90° |
| β | 114.955 ± 0.004° |
| γ | 90° |
| Cell volume | 1670.6 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235637.cif 2235637.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. |
2235637.cif 2235637.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235637.cif 2235637.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235637.cif 2235637.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. | 2235637.cif 2235637.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235637.cif 2235637.hkl |
| 64110 | 2012-08-11 | cif/ Adding structures of 2235637 via cif-deposit CGI script. |
2235637.cif |
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Users of the data should acknowledge the original authors of the
structural data.