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Information card for entry 8102387
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| Coordinates | 8102387.cif |
|---|---|
| External links | ChemSpider |
| Formula | C28 H22 F6 N2 S2 |
|---|---|
| Calculated formula | C28 H22 F6 N2 S2 |
| SMILES | s1c2ccccc2c(c1CC)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)C=C(C#N)C#N)CCCCC |
| Title of publication | Crystal structure of 1-(2-ethyl-3-benzothienyl)-2-[2-n-pentyl-5-(2,2-dicyanovinyl)-3-thienyl]perfluorocyclopentene, C28H22F6N2S2 |
| Authors of publication | Zhen Yang; Weijun Liu; Congbin Fan; Gang Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 2 |
| Pages of publication | 234 |
| a | 10.93 ± 0.005 Å |
| b | 11.525 ± 0.006 Å |
| c | 13.715 ± 0.006 Å |
| α | 65.218 ± 0.006° |
| β | 67.338 ± 0.006° |
| γ | 64.912 ± 0.006° |
| Cell volume | 1374.6 ± 1.1 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.122 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.2086 |
| Weighted residual factors for all reflections included in the refinement | 0.2482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102387.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102387.cif |
| 176728 | 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 8. |
8102387.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102387.cif |
| 13126 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102387 via cif-deposit CGI script. |
8102387.cif |
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Users of the data should acknowledge the original authors of the
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