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Information card for entry 2231446
Preview
| Coordinates | 2231446.cif |
|---|---|
| Structure factors | 2231446.hkl |
| Original IUCr paper | HTML |
| Common name | 2,9-Dichloro-6<i>H</i>,13<i>H</i>-5:12,7:14- dimethanodibenzo[<i>d</i>,<i>i</i>][1,3,6,8]tetraazecine |
|---|---|
| Chemical name | 4,13-dichloro-1,8,10,17-tetraazapentacyclo[8.8.1.1^8,17^.0^2,7^.0^11,16^]icosa- 2,4,6,11(16),12,14-hexaene |
| Formula | C16 H14 Cl2 N4 |
| Calculated formula | C16 H14 Cl2 N4 |
| Title of publication | 2,9-Dichloro-6<i>H</i>,13<i>H</i>-5:12,7:14-dimethanodibenzo[<i>d</i>,<i>i</i>][1,3,6,8]tetraazecine |
| Authors of publication | Rivera, Augusto; Maldonado, Mauricio; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2395 |
| a | 9.8633 ± 0.0006 Å |
| b | 19.0429 ± 0.0014 Å |
| c | 7.672 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1441 ± 0.19 Å3 |
| Cell temperature | 119.7 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.33 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231446.cif 2231446.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231446.cif 2231446.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231446.cif 2231446.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. | 2231446.cif 2231446.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231446.cif 2231446.hkl |
| 27571 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231446 via cif-deposit CGI script. |
2231446.cif |
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Users of the data should acknowledge the original authors of the
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