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Information card for entry 7202968
Preview
| Coordinates | 7202968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4,7,10-tetra(n-butyl)tetracene, form A |
|---|---|
| Formula | C34 H44 |
| Calculated formula | C34 H44 |
| SMILES | c1(ccc(c2c1cc1c(cc3c(ccc(c3c1)CCCC)CCCC)c2)CCCC)CCCC |
| Title of publication | Conformational polymorphism and optical properties in the solid state of 1,4,7,10-tetra(n-butyl)tetracene |
| Authors of publication | Kitamura, Chitoshi; Ohara, Takuya; Kawatsuki, Nobuhiro; Yoneda, Akio; Kobayashi, Takashi; Naito, Hiroyoshi; Komatsu, Toshiki; Kitamura, Teruo |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 644 |
| a | 33.27 ± 0.04 Å |
| b | 4.739 ± 0.004 Å |
| c | 21.54 ± 0.02 Å |
| α | 90° |
| β | 127.46 ± 0.01° |
| γ | 90° |
| Cell volume | 2696 ± 5 Å3 |
| Cell temperature | 223.2 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 | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.1852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
7202968.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7202968.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202968.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202968.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202968.cif |
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