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Information card for entry 2235815
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| Coordinates | 2235815.cif |
|---|---|
| Structure factors | 2235815.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3- [4-(methylsulfanyl)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C29 H22 F2 O2 S |
| Calculated formula | C29 H22 F2 O2 S |
| SMILES | S(c1ccc(/C=C/C(=O)c2c(OC)cc(cc2c2ccc(F)cc2)c2ccc(F)cc2)cc1)C |
| Title of publication | (2<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Samshuddin, S.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2378 |
| a | 6.9341 ± 0.0003 Å |
| b | 11.444 ± 0.0004 Å |
| c | 15.4719 ± 0.0005 Å |
| α | 89.611 ± 0.003° |
| β | 84.738 ± 0.003° |
| γ | 74.981 ± 0.003° |
| Cell volume | 1180.63 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0895 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235815.cif 2235815.hkl |
| 181280 | 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 2/23/58. |
2235815.cif 2235815.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. |
2235815.cif 2235815.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235815.cif 2235815.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. | 2235815.cif 2235815.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235815.cif 2235815.hkl |
| 65844 | 2012-09-06 | cif/ Adding structures of 2235815 via cif-deposit CGI script. |
2235815.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.