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Information card for entry 4025083
Preview
| Coordinates | 4025083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H16 N6 O2 |
|---|---|
| Calculated formula | C22 H16 N6 O2 |
| SMILES | COc1nc2c(nc1OC)nc1c(n2)nc(c(c2ccccc2)n1)c1ccccc1 |
| Title of publication | Pyrazinacenes: Aza Analogues of Acenes |
| Authors of publication | Gary J. Richards; Jonathan P. Hill; Navaneetha K. Subbaiyan; Francis D'Souza; Paul A. Karr; Mark R. J. Elsegood; Simon J. Teat; Toshiyuki Mori; Katsuhiko Ariga |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8914 - 8923 |
| a | 17.6352 ± 0.0009 Å |
| b | 16.8426 ± 0.0008 Å |
| c | 6.6854 ± 0.0003 Å |
| α | 90° |
| β | 107.786 ± 0.003° |
| γ | 90° |
| Cell volume | 1890.81 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178429 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/50. |
4025083.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025083.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025083.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4025083.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4025083.cif |
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Users of the data should acknowledge the original authors of the
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