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Information card for entry 4114306
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| Coordinates | 4114306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,7-Bis(4'-tert-butylphenyl)-4,9-diphenylanthrazoline |
|---|---|
| Chemical name | 2,7-Bis(4'-tert-butylphenyl)-4,9-diphenylanthrazoline |
| Formula | C44 H38 N2 |
| Calculated formula | C44 H40 N2 |
| SMILES | c1(nc2cc3c(cc2c(c1)c1ccccc1)nc(cc3c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C |
| 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 | 23.84 ± 0.0008 Å |
| b | 5.962 ± 0.0002 Å |
| c | 22.529 ± 0.001 Å |
| α | 90° |
| β | 93.761 ± 0.0012° |
| γ | 90° |
| Cell volume | 3195.2 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178914 (current) | 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. |
4114306.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. |
4114306.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114306.cif |
| 67603 | 2012-10-01 | cif/ Adding structures of 4114306 via cif-deposit CGI script. |
4114306.cif |
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