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Information card for entry 1529362
Preview
| Coordinates | 1529362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H22 N6 |
|---|---|
| Calculated formula | C32 H22 N6 |
| SMILES | C1(c2ccccc2)N(c2ccccc2)N=C2C(=CC3C(=C2)N(c2ccccc2)N=C(c2ccccc2)N=3)N=1 |
| Title of publication | Tetraphenylhexaazaanthracenes: 16π Weakly Antiaromatic Species with Singlet Ground States. |
| Authors of publication | Constantinides, Christos P.; Zissimou, Georgia A.; Berezin, Andrey A.; Ioannou, Theodosia A.; Manoli, Maria; Tsokkou, Demetra; Theodorou, Eleni; Hayes, Sophia C.; Koutentis, Panayiotis A. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 16 |
| Pages of publication | 4026 - 4029 |
| a | 15.6612 ± 0.0013 Å |
| b | 9.6881 ± 0.0008 Å |
| c | 16.3377 ± 0.001 Å |
| α | 90° |
| β | 96.112 ± 0.007° |
| γ | 90° |
| Cell volume | 2464.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1529362.cif |
| 154774 | 2015-09-06 | cif/ Updating files of 1529362, 1529363 Original log message: Adding full bibliography for 1529362--1529363.cif. |
1529362.cif |
| 152948 | 2015-08-06 | cif/ Adding structures of 1529362 via cif-deposit CGI script. |
1529362.cif |
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Users of the data should acknowledge the original authors of the
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