Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507426
Preview
| Coordinates | 1507426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C38 H42 Si2 |
|---|---|
| Calculated formula | C38 H42 Si2 |
| SMILES | [Si](C#Cc1c2cc3ccccc3cc2c(c2cc3ccccc3cc12)C#C[Si](C)(C)C(C)(C)C)(C)(C)C(C)(C)C |
| Title of publication | A Road Map to Stable, Soluble, Easily Crystallized Pentacene Derivatives |
| Authors of publication | Anthony, John E.; Eaton, David L.; Parkin, Sean R. |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 15 |
| a | 7.819 ± 0.0016 Å |
| b | 13.569 ± 0.003 Å |
| c | 16.508 ± 0.003 Å |
| α | 70 ± 0.03° |
| β | 85.08 ± 0.03° |
| γ | 74.12 ± 0.03° |
| Cell volume | 1582.9 ± 0.7 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 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 | 0.1135 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
1507426.cif |
| 201954 | 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. |
1507426.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. |
1507426.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507426.cif |
| 53957 | 2012-04-20 | cif/ Adding structures of 1507424, 1507425, 1507426, 1507427 via cif-deposit CGI script. |
1507426.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.