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Information card for entry 2235639
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| Coordinates | 2235639.cif |
|---|---|
| Structure factors | 2235639.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Dibromo-2-[(<i>E</i>)-(4-{[(<i>E</i>)-3,5-dibromo-2-hydroxybenzylidene]amino}butyl)iminomethyl]phenol |
|---|---|
| Formula | C18 H16 Br4 N2 O2 |
| Calculated formula | C18 H16 Br4 N2 O2 |
| SMILES | Brc1cc(/C=N/CCCC/N=C/c2cc(Br)cc(c2O)Br)c(c(c1)Br)O |
| Title of publication | 4,6-Dibromo-2-[(<i>E</i>)-(4-{[(<i>E</i>)-3,5-dibromo-2-hydroxybenzylidene]amino}butyl)iminomethyl]phenol |
| Authors of publication | Kargar, Hadi; Kia, Reza; 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 | o2270 - o2271 |
| a | 15.9537 ± 0.0012 Å |
| b | 12.8784 ± 0.001 Å |
| c | 9.5566 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1963.5 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| 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. |
2235639.cif 2235639.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. |
2235639.cif 2235639.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235639.cif 2235639.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235639.cif 2235639.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. | 2235639.cif 2235639.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235639.cif 2235639.hkl |
| 64112 | 2012-08-11 | cif/ Adding structures of 2235639 via cif-deposit CGI script. |
2235639.cif |
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Users of the data should acknowledge the original authors of the
structural data.