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Information card for entry 7203949
Preview
| Coordinates | 7203949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Dibenzo[fg,ij]phenanthro[3,2,1,10,9-pqrst]pentaphene |
|---|---|
| Formula | C36 H18 |
| Calculated formula | C36 H18 |
| SMILES | c12c3c4c5c(c6c(c7c5c(c5c4c(c4c3c(c3c1cccc3)ccc4)ccc5)ccc7)cccc6)c2 |
| Title of publication | Synthesis and crystal packing of large polycyclic aromatic hydrocarbons: hexabenzo[bc,ef,hi,kl,no,qr]coronene and dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene |
| Authors of publication | Kübel, Christian; Eckhardt, Karin; Enkelmann, Volker; Wegner, Gerhard; Müllen, Klaus |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2000 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 879 |
| a | 45.381 ± 0.001 Å |
| b | 5.1771 ± 0.0007 Å |
| c | 18.266 ± 0.001 Å |
| α | 90° |
| β | 106.293 ± 0.006° |
| γ | 90° |
| Cell volume | 4119.1 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.057 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203949.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203949.cif |
| 180370 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39. |
7203949.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203949.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203949.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203949.cif |
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Users of the data should acknowledge the original authors of the
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