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Information card for entry 2233969
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| Coordinates | 2233969.cif |
|---|---|
| Structure factors | 2233969.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3,5-Tris(pyridin-3-yl)-2,4-diazapenta-1,4-diene |
|---|---|
| Formula | C18 H15 N5 |
| Calculated formula | C18 H15 N5 |
| SMILES | N(=C\c1cnccc1)/C(/N=C/c1cccnc1)c1cccnc1 |
| Title of publication | 1,3,5-Tris(pyridin-3-yl)-2,4-diazapenta-1,4-diene |
| Authors of publication | Quiroa-Montalván, Claudia M.; Aguirre, Gerardo; Parra-Hake, Miguel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o746 |
| a | 5.7174 ± 0.0011 Å |
| b | 8.0934 ± 0.001 Å |
| c | 16.972 ± 0.004 Å |
| α | 90° |
| β | 99.69 ± 0.018° |
| γ | 90° |
| Cell volume | 774.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.216 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233969.cif 2233969.hkl |
| 181261 | 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 2/23/39. |
2233969.cif 2233969.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. |
2233969.cif 2233969.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233969.cif 2233969.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. | 2233969.cif 2233969.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233969.cif 2233969.hkl |
| 51227 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233969 via cif-deposit CGI script. |
2233969.cif |
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Users of the data should acknowledge the original authors of the
structural data.