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Information card for entry 1512137
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| Coordinates | 1512137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,10-bis(trimethylsilyl)-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-on |
|---|---|
| Formula | C15 H20 O S2 Si2 |
| Calculated formula | C15 H20 O S2 Si2 |
| SMILES | c1(cc2c(C(=O)c3c2cc(s3)[Si](C)(C)C)s1)[Si](C)(C)C |
| Title of publication | Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes |
| Authors of publication | Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 33 |
| Pages of publication | 16759 |
| a | 6.9752 ± 0.0012 Å |
| b | 21.458 ± 0.003 Å |
| c | 24.8 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3711.9 ± 1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1201 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264558 (current) | 2021-04-27 | cif/1/51/21/ Corrected the _chemical_name_systematic data item value in entry 1512137 after consulting the original publication. |
1512137.cif |
| 264555 | 2021-04-27 | cif/1/51/21/ Updated the _chemical_name_systematic data item value in entries 1512135-1512137 after consulting the original publication. |
1512137.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. |
1512137.cif |
| 87842 | 2013-08-27 | cif/ Adding structures of 1512135, 1512136, 1512137 via cif-deposit CGI script. |
1512137.cif |
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Users of the data should acknowledge the original authors of the
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