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Information card for entry 1518665
Preview
| Coordinates | 1518665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H52 S4 |
|---|---|
| Calculated formula | C66 H52 S4 |
| SMILES | s1c2c(cc1)CCCCCCCc1c(scc1)C#Cc1c3c(c(C#Cc4sccc4CCCCCCCc4c(scc4)C#Cc4c5c(c(C#C2)c2ccccc42)cccc5)c2ccccc12)cccc3 |
| Title of publication | Highly bent crystals formed by restrained π-stacked columns connected via alkylene linkers with variable conformations |
| Authors of publication | Chou, Chih-Ming; Nobusue, Shunpei; Saito, Shohei; Inoue, Daishi; Hashizume, Daisuke; Yamaguchi, Shigehiro |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2354 |
| a | 20.0834 ± 0.0007 Å |
| b | 5.2324 ± 0.0002 Å |
| c | 24.6005 ± 0.0008 Å |
| α | 90° |
| β | 109.019 ± 0.0015° |
| γ | 90° |
| Cell volume | 2444.01 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.1873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1518665.cif |
| 134904 | 2015-04-06 | cif/ Updating files of 1518661, 1518662, 1518663, 1518664, 1518665 Original log message: Adding full bibliography for 1518661--1518665.cif. |
1518665.cif |
| 130896 | 2015-02-04 | cif/ Adding structures of 1518661, 1518662, 1518663, 1518664, 1518665 via cif-deposit CGI script. |
1518665.cif |
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Users of the data should acknowledge the original authors of the
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