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Information card for entry 2235140
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| Coordinates | 2235140.cif |
|---|---|
| Structure factors | 2235140.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Bromo-2-(diprop-2-ynylamino)-1<i>H</i>-benzo[<i>de</i>]isoquinoline- 1,3(2<i>H</i>)-dione |
|---|---|
| Formula | C18 H11 Br N2 O2 |
| Calculated formula | C18 H11 Br N2 O2 |
| SMILES | C#CCN(N1C(=O)c2cccc3c2c(C1=O)ccc3Br)CC#C |
| Title of publication | 6-Bromo-2-(diprop-2-ynylamino)-1<i>H</i>-benzo[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione |
| Authors of publication | Lv, Jing-Song; Wang, Jun-Lei; Zhou, Cheng-He |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1852 |
| a | 10.46 ± 0.003 Å |
| b | 11.816 ± 0.003 Å |
| c | 13.561 ± 0.003 Å |
| α | 75.128 ± 0.004° |
| β | 75.725 ± 0.004° |
| γ | 72.298 ± 0.004° |
| Cell volume | 1517.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.1886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181273 (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 2/23/51. |
2235140.cif 2235140.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. |
2235140.cif 2235140.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235140.cif 2235140.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. | 2235140.cif 2235140.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235140.cif 2235140.hkl |
| 61817 | 2012-07-05 | cif/ Adding structures of 2235140 via cif-deposit CGI script. |
2235140.cif |
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Users of the data should acknowledge the original authors of the
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