Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517091
Preview
| Coordinates | 1517091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H46 N4 S6 Si |
|---|---|
| Calculated formula | C44 H9 N4 S6 Si |
| SMILES | c12c(c3c(cc(c4c5c(c(cc4)c4cccs4)nsn5)s3)[Si]2(C[C@@H](CC)CCCC)C[C@@H](CCCC)CC)sc(c1)c1c2c(c(cc1)c1cccs1)nsn2.c12c(c3c(cc(c4c5c(c(cc4)c4cccs4)nsn5)s3)[Si]2(C[C@H](CC)CCCC)C[C@H](CCCC)CC)sc(c1)c1c2c(c(cc1)c1cccs1)nsn2 |
| Title of publication | A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors |
| Authors of publication | Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 29 |
| Pages of publication | 15610 |
| a | 18.34 ± 0.02 Å |
| b | 7.326 ± 0.009 Å |
| c | 31.8 ± 0.05 Å |
| α | 90° |
| β | 103.18 ± 0.05° |
| γ | 90° |
| Cell volume | 4160 ± 9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1615 |
| Residual factor for significantly intense reflections | 0.0961 |
| Weighted residual factors for significantly intense reflections | 0.2222 |
| Weighted residual factors for all reflections included in the refinement | 0.2436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.501 |
| 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. |
1517091.cif |
| 121326 | 2014-08-05 | cif/ Updating files of 1517090, 1517091, 1517092, 1517093, 1517094, 1517095 Original log message: Adding full bibliography for 1517090--1517095.cif. |
1517091.cif |
| 120100 | 2014-07-12 | cif/ Adding structures of 1517091 via cif-deposit CGI script. |
1517091.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.