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Information card for entry 1542485
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| Coordinates | 1542485.cif |
|---|---|
| Structure factors | 1542485.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane |
|---|---|
| Formula | C36 H40 S4 |
| Calculated formula | C36 H40 S4 |
| SMILES | S(c1c(C2C(C(C2c2c(SCC)cccc2)c2c(SCC)cccc2)c2c(SCC)cccc2)cccc1)CC |
| Title of publication | <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis[2-(ethylsulfanyl)phenyl]cyclobutane |
| Authors of publication | Sohr, Barbara; Glöcklhofer, Florian; Stöger, Berthold; Weil, Matthias; Fröhlich, Johannes |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152426 |
| a | 11.2972 ± 0.0008 Å |
| b | 13.0708 ± 0.001 Å |
| c | 21.3833 ± 0.0017 Å |
| α | 90° |
| β | 98.4 ± 0.002° |
| γ | 90° |
| Cell volume | 3123.7 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.21 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542485.cif 1542485.hkl |
| 177534 | 2016-03-04 | cif/ Updating files of 1542485 Original log message: Adding full bibliography for 1542485.cif. |
1542485.cif 1542485.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542485.cif 1542485.hkl |
| 176541 | 2016-02-17 | cif/ hkl/ Adding structures of 1542485 via cif-deposit CGI script. |
1542485.cif 1542485.hkl |
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