Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544030
Preview
| Coordinates | 1544030.cif |
|---|---|
| Structure factors | 1544030.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1,4-[4-(9,17-Dithia[3.3]metacyclophane)]-1,3-butadiyne |
|---|---|
| Chemical name | Bis[3,11-dithiatricyclo[11.3.1.1^5,9^]octadeca-1(17),5,7,9(18),13,15-hexaen-7-yl]-1,3-butadiyne |
| Formula | C36 H30 S4 |
| Calculated formula | C36 H30 S4 |
| SMILES | S1Cc2cccc(CSCc3cc(cc(C1)c3)C#CC#Cc1cc3CSCc4cccc(CSCc(c1)c3)c4)c2 |
| Title of publication | Bis[3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(17),5,7,9(18),13,15-hexaen-7-yl]-1,3-butadiyne |
| Authors of publication | Moriguchi, Tetsuji; Yakeya, Daisuke; Jalli, Venkataprasad; Tsuge, Akihiko |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161378 |
| a | 8.717 ± 0.003 Å |
| b | 16.325 ± 0.005 Å |
| c | 21.043 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2994.5 ± 1.7 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544030.cif 1544030.hkl |
| 300370 | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1544030.cif 1544030.hkl |
| 186185 | 2016-09-06 | cif/ hkl/ Adding structures of 1544030 via cif-deposit CGI script. |
1544030.cif 1544030.hkl |
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.