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Information card for entry 1518156
Preview
| Coordinates | 1518156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Beta-ethano-linked tris(sexithienyl) cage |
|---|---|
| Formula | C154 H192 S18 |
| Calculated formula | C146 H164 S18 |
| SMILES | C12(C)c3sc(cc3)c3sc(c(c3CCCCCC)CCCCCC)c3sc4c(c3)CCc3c4sc(c3)c3sc(c(c3CCCCCC)CCCCCC)c3sc(C(C)(c4sc(c5sc(c6sc7c8sc(c9sc(c%10sc1cc%10)c(c9CCCCCC)CCCCCC)cc8CCc7c6)c(c5CCCCCC)CCCCCC)cc4)c1sc(c4sc(c5sc6c7sc(c8sc(c9sc2cc9)c(c8CCCCCC)CCCCCC)cc7CCc6c5)c(c4CCCCCC)CCCCCC)cc1)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 | 13.3862 ± 0.0017 Å |
| b | 23.118 ± 0.003 Å |
| c | 26.137 ± 0.003 Å |
| α | 77.272 ± 0.003° |
| β | 88.52 ± 0.003° |
| γ | 86.926 ± 0.003° |
| Cell volume | 7877.5 ± 1.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.195 |
| Residual factor for significantly intense reflections | 0.083 |
| Weighted residual factors for significantly intense reflections | 0.217 |
| Weighted residual factors for all reflections included in the refinement | 0.2405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.829 |
| 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. |
1518156.cif |
| 131511 | 2015-02-08 | cif/ Updating files of 1518156, 1518157 Original log message: Adding full bibliography for 1518156--1518157.cif. |
1518156.cif |
| 126155 | 2014-11-01 | cif/ Adding structures of 1518156 via cif-deposit CGI script. |
1518156.cif |
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