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Information card for entry 7111951
Preview
| Coordinates | 7111951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C148 H98 N4 Si6 |
|---|---|
| Calculated formula | C148 H98 N4 Si6 |
| SMILES | C(#Cc1ccc(c2c1nc1c(n2)c2c3c(c4nc5c(C#C[Si](c6ccccc6)(c6ccccc6)c6ccccc6)ccc(C#C[Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5nc4c4c3c1cc(C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c4)cc(C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c2)C#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Twisted pyrene-fused azaacenes |
| Authors of publication | Sandeep More; Sunil Choudhary; Alexander Higelin; Ingo Krossing; Manuel Melle-Franco; Aurelio Mateo-Alonso |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 1976 |
| a | 17.4521 ± 0.0004 Å |
| b | 19.5717 ± 0.0005 Å |
| c | 20.2714 ± 0.0005 Å |
| α | 90° |
| β | 101.544 ± 0.0016° |
| γ | 90° |
| Cell volume | 6784 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0978 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1738 |
| Weighted residual factors for all reflections included in the refinement | 0.1897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111951.cif |
| 201208 | 2017-09-25 | cif/ Removing the _symmetry_equiv_pos_* loops from entries 1542354, 2104869, 2104870, 2105299, 2221169, 2239860, 2310787, 2240938, 4030545, 4084480, 4084845, 4345557, 7111951, 7154122, 7223026 since identical information is alrady provided in the _space_group_symop_* loops. |
7111951.cif |
| 180233 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/19. |
7111951.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7111951.cif |
| 103170 | 2014-02-26 | cif/ Adding structures of 7111949, 7111950, 7111951 via cif-deposit CGI script. |
7111951.cif |
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Users of the data should acknowledge the original authors of the
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