Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027465
Preview
| Coordinates | 4027465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H8 N4 O S3 |
|---|---|
| Calculated formula | C14 H8 N4 O S3 |
| SMILES | s1ccc2[nH]c3c4[nH]c5c(scc5)c4c4N=S=Nc4c3c12.O |
| Title of publication | π-Extended Thiadiazoles Fused with Thienopyrrole or Indole Moieties: Synthesis, Structures, and Properties |
| Authors of publication | Shin-ichiro Kato; Takayuki Furuya; Atsushi Kobayashi; Masashi Nitani; Yutaka Ie; Yoshio Aso; Toshitada Yoshihara; Seiji Tobita; Yosuke Nakamura |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 7595 - 7606 |
| a | 7.744 ± 0.008 Å |
| b | 17.071 ± 0.016 Å |
| c | 10.665 ± 0.01 Å |
| α | 90° |
| β | 104.316 ± 0.014° |
| γ | 90° |
| Cell volume | 1366 ± 2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.1841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.336 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027465.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027465.cif |
| 178453 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74. |
4027465.cif |
| 81547 | 2013-04-15 | cif/ Adding structures of 4027465 via cif-deposit CGI script. |
4027465.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.