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Information card for entry 2232410
Preview
| Coordinates | 2232410.cif |
|---|---|
| Structure factors | 2232410.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]- 2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene |
|---|---|
| Formula | C29 H23 F6 N O2 S |
| Calculated formula | C29 H23 F6 N O2 S |
| SMILES | s1c(c2cc(C3OCCO3)ccc2)cc(c1C)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c2ccccc2n(c1C)C |
| Title of publication | 2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene |
| Authors of publication | Wang, Li-qin; Yan, Liu-shui; Liu, Gang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3051 |
| a | 10.7364 ± 0.0013 Å |
| b | 9.8983 ± 0.0012 Å |
| c | 24.02 ± 0.003 Å |
| α | 90° |
| β | 93.151 ± 0.001° |
| γ | 90° |
| Cell volume | 2548.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232410.cif 2232410.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232410.cif 2232410.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232410.cif 2232410.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232410.cif 2232410.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232410.cif 2232410.hkl |
| 31067 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232410 via cif-deposit CGI script. |
2232410.cif |
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