Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518157
Preview
| Coordinates | 1518157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Beta-ethano-linked bis(sexithienyl) cycle |
|---|---|
| Formula | C106 H136 S12 |
| Calculated formula | C106 H136 S12 |
| SMILES | s1c2C(C)(C)c3sc(c4sc(c5sc6c7sc(c8sc(c9sc(C(c%10sc(c%11sc(c%12sc%13c%14sc(c%15sc(c1cc2)c(c%15CCCCCC)CCCCCC)cc%14CCc%13c%12)c(c%11CCCCCC)CCCCCC)cc%10)(C)C)cc9)c(c8CCCCCC)CCCCCC)cc7CCc6c5)c(c4CCCCCC)CCCCCC)cc3 |
| Title of publication | Synthesis of sexithiophene-bridged cage compound: a new class of three-dimensionally expanded oligothiophenes. |
| Authors of publication | Adachi, Kazuhiko; Hirao, Yasukazu; Matsumoto, Kouzou; Kubo, Takashi; Kurata, Hiroyuki |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 5870 - 5873 |
| a | 14.1021 ± 0.0009 Å |
| b | 14.456 ± 0.0009 Å |
| c | 15.5321 ± 0.0016 Å |
| α | 100.882 ± 0.0015° |
| β | 113.427 ± 0.0016° |
| γ | 110 ± 0.003° |
| Cell volume | 2529.1 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0836 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.1938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 0.71075 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. |
1518157.cif |
| 131511 | 2015-02-08 | cif/ Updating files of 1518156, 1518157 Original log message: Adding full bibliography for 1518156--1518157.cif. |
1518157.cif |
| 126156 | 2014-11-01 | cif/ Adding structures of 1518157 via cif-deposit CGI script. |
1518157.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.