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Information card for entry 1506199
Preview
| Coordinates | 1506199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C44 H34 S2 |
|---|---|
| Calculated formula | C44 H34 S2 |
| SMILES | s1ccc2C(c3cc4C(c5ccsc5c4cc3c12)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Syntheses and structures of novel heteroarene-fused coplanar pi-conjugated chromophores. |
| Authors of publication | Wong, Ken-Tsung; Chao, Teng-Chih; Chi, Liang-Chen; Chu, Ying-Ying; Balaiah, Akula; Chiu, Shih-Feng; Liu, Yi-Hung; Wang, Yu |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 22 |
| Pages of publication | 5033 - 5036 |
| a | 9.0731 ± 0.0006 Å |
| b | 14.1751 ± 0.0007 Å |
| c | 14.4817 ± 0.0009 Å |
| α | 73.659 ± 0.003° |
| β | 81.407 ± 0.003° |
| γ | 77.206 ± 0.004° |
| Cell volume | 1735.34 ± 0.18 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1551 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506199.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. |
1506199.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506199.cif |
| 48082 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506199 via cif-deposit CGI script. |
1506199.cif |
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Users of the data should acknowledge the original authors of the
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