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Information card for entry 1506200
Preview
Coordinates | 1506200.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H38 S2 |
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Calculated formula | C52 H38 S2 |
SMILES | s1c2c(c3C(c4c(c13)cc1c(c4)c3sc4c(c3C1(c1ccc(cc1)C)c1ccc(cc1)C)cccc4)(c1ccc(cc1)C)c1ccc(cc1)C)cccc2 |
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 | 9.8963 ± 0.0003 Å |
b | 10.7278 ± 0.0005 Å |
c | 10.7354 ± 0.0004 Å |
α | 110.407 ± 0.002° |
β | 104.026 ± 0.002° |
γ | 107.311 ± 0.002° |
Cell volume | 940.43 ± 0.07 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 | 0.1106 |
Residual factor for significantly intense reflections | 0.0612 |
Weighted residual factors for significantly intense reflections | 0.149 |
Weighted residual factors for all reflections included in the refinement | 0.1822 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1506200.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506200.cif |
48083 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506200 via cif-deposit CGI script. |
1506200.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.