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Information card for entry 4114307
Preview
| Coordinates | 4114307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,7-Bis(4'-n-hexylphenyl)-4,9-diphenylanthrazoline |
|---|---|
| Chemical name | 2,7-Bis(4'-n-hexylphenyl)-4,9-diphenylanthrazoline |
| Formula | C48 H48 N2 |
| Calculated formula | C48 H48 N2 |
| SMILES | c12c(nc(cc1c1ccccc1)c1ccc(cc1)CCCCCC)cc1c(c2)nc(cc1c1ccccc1)c1ccc(cc1)CCCCCC |
| Title of publication | New n-Type Organic Semiconductors: Synthesis, Single Crystal Structures, Cyclic Voltammetry, Photophysics, Electron Transport, and Electroluminescence of a Series of Diphenylanthrazolines |
| Authors of publication | Christopher J. Tonzola; Maksudul M. Alam; Werner Kaminsky; Samson A. Jenekhe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 13548 - 13558 |
| a | 14.291 ± 0.001 Å |
| b | 5.837 ± 0.0004 Å |
| c | 21.752 ± 0.002 Å |
| α | 90° |
| β | 104.231 ± 0.003° |
| γ | 90° |
| Cell volume | 1758.8 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.1176 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114307.cif |
| 178914 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43. |
4114307.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4114307.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114307.cif |
| 67604 | 2012-10-01 | cif/ Adding structures of 4114307 via cif-deposit CGI script. |
4114307.cif |
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