Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102798
Preview
| Coordinates | 8102798.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C24 H24 O S2 |
|---|---|
| Calculated formula | C24 H24 O S2 |
| SMILES | s1c(c(C2=C(CC(c3ccc(cc3)C=O)C2)c2c(sc(c2)C)C)cc1C)C |
| Title of publication | Crystal structure of 4-(3,4-bis(2,5-dimethylthiophen-3-yl)cyclopent-3-en-1-yl)benzaldehyde, C24H24OS2 |
| Authors of publication | Xiaochuan Li; Jing Li; Aiping Zhang; Shuangshuang Li; Jiajia Zhu; Honggai Liu; Young-A Son |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 606 |
| a | 17.971 ± 0.008 Å |
| b | 14.91 ± 0.007 Å |
| c | 7.964 ± 0.004 Å |
| α | 90° |
| β | 93.453 ± 0.006° |
| γ | 90° |
| Cell volume | 2130.1 ± 1.7 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.2301 |
| Weighted residual factors for all reflections included in the refinement | 0.2472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102798.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102798.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102798.cif |
| 176728 | 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 8. |
8102798.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102798.cif |
| 13537 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102798 via cif-deposit CGI script. |
8102798.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.