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Information card for entry 1504707
Preview
| Coordinates | 1504707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2,3-terphenylbenzene |
|---|---|
| Chemical name | 1-(4'-methylphenyl)-2,3-bis(4"-methoxyphenyl)-5-piperidin-1-yl) -benzene-4-carbonitrile |
| Formula | C33 H32 N2 O2 |
| Calculated formula | C33 H32 N2 O2 |
| SMILES | c1(c(c(c(cc1c1ccc(cc1)C)N1CCCCC1)C#N)c1ccc(cc1)OC)c1ccc(cc1)OC |
| Title of publication | Vapor-phase processable novel nonplanar donor-acceptor quateraryls for blue OLEDs(#). |
| Authors of publication | Goel, Atul; Dixit, Manish; Chaurasia, Sumit; Kumar, Amit; Raghunandan, Resmi; Maulik, P. R.; Anand, R. S. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2553 - 2556 |
| a | 10.822 ± 0.001 Å |
| b | 23.126 ± 0.003 Å |
| c | 11.615 ± 0.001 Å |
| α | 90° |
| β | 104.45 ± 0.01° |
| γ | 90° |
| Cell volume | 2814.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1488 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1717 |
| Weighted residual factors for all reflections included in the refinement | 0.2107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504707.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504707.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504707.cif |
| 42302 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504707 via cif-deposit CGI script. |
1504707.cif |
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