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Information card for entry 1545117
Preview
| Coordinates | 1545117.cif |
|---|---|
| Structure factors | 1545117.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2'-[(1<i>E</i>,1'<i>E</i>)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol) |
|---|---|
| Formula | C20 H14 Br2 N2 O2 |
| Calculated formula | C20 H14 Br2 N2 O2 |
| SMILES | c1(ccccc1/N=C/c1c(ccc(c1)Br)O)/N=C/c1c(ccc(c1)Br)O |
| Title of publication | 2,2'-[(1<i>E</i>,1'<i>E</i>)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol) |
| Authors of publication | Dekar, Souad; Bendia, Sabrina; Ouari, Kamel |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170077 |
| a | 7.4379 ± 0.0004 Å |
| b | 18.736 ± 0.0011 Å |
| c | 25.4469 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3546.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545117.cif 1545117.hkl |
| 190802 | 2017-01-21 | cif/ hkl/ Adding structures of 1545117 via cif-deposit CGI script. |
1545117.cif 1545117.hkl |
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Users of the data should acknowledge the original authors of the
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