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Information card for entry 2241835
Preview
| Coordinates | 2241835.cif |
|---|---|
| Structure factors | 2241835.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | BHQMBD |
|---|---|
| Chemical name | 9,9'-{(1<i>E</i>,1'<i>E</i>)-[1,4-Phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinolin-8-ol) |
| Formula | C32 H34 N4 O2 |
| Calculated formula | C32 H34 N4 O2 |
| SMILES | c1(/N=C/c2cc3CCCN4c3c(CCC4)c2O)ccc(cc1)/N=C/c1cc2CCCN3c2c(CCC3)c1O |
| Title of publication | Crystal structure of 9,9'-{(1<i>E</i>,1'<i>E</i>)-[1,4-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinolin-8-ol) |
| Authors of publication | Faizi, Md. Serajul Haque; Ali, Akram; Potaskalov, Vadim A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1366 - 1369 |
| a | 5.1776 ± 0.0003 Å |
| b | 27.9346 ± 0.0017 Å |
| c | 8.7893 ± 0.0006 Å |
| α | 90° |
| β | 96.203 ± 0.002° |
| γ | 90° |
| Cell volume | 1263.79 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0991 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241835.cif 2241835.hkl |
| 186177 | 2016-09-06 | cif/ hkl/ Adding structures of 2241835 via cif-deposit CGI script. |
2241835.cif 2241835.hkl |
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