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Information card for entry 2240778
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| Coordinates | 2240778.cif |
|---|---|
| Structure factors | 2240778.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,13,14-Triazadibenz[<i>a</i>,<i>j</i>]anthracene 1,1,2,2-tetrachloroethane monosolvate |
|---|---|
| Formula | C21 H13 Cl4 N3 |
| Calculated formula | C21 H13 Cl4 N3 |
| SMILES | c1c2ccccc2c2cc3c4c(cnc3nc2n1)cccc4.C(Cl)(Cl)C(Cl)Cl |
| Title of publication | Crystal structure of 1,13,14-triazadibenz[<i>a</i>,<i>j</i>]anthracene 1,1,2,2-tetrachloroethane monosolvate |
| Authors of publication | Koizumi, Take-aki; Hariu, Tomohiro; Sei, Yoshihisa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 681 - 683 |
| a | 20.072 ± 0.007 Å |
| b | 14.19 ± 0.005 Å |
| c | 7.079 ± 0.003 Å |
| α | 90° |
| β | 110.255 ± 0.004° |
| γ | 90° |
| Cell volume | 1891.6 ± 1.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240778.cif 2240778.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240778.cif 2240778.hkl |
| 137310 | 2015-05-24 | cif/ hkl/ Adding structures of 2240778 via cif-deposit CGI script. |
2240778.cif 2240778.hkl |
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Users of the data should acknowledge the original authors of the
structural data.