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Information card for entry 2236943
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| Coordinates | 2236943.cif |
|---|---|
| Structure factors | 2236943.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-3-(4-Bromophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one |
|---|---|
| Formula | C28 H19 Br F2 O2 |
| Calculated formula | C28 H19 Br F2 O2 |
| SMILES | Brc1ccc(/C=C/C(=O)c2c(OC)cc(cc2c2ccc(F)cc2)c2ccc(F)cc2)cc1 |
| Title of publication | (2<i>E</i>)-3-(4-Bromophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one |
| Authors of publication | Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3433 - o3434 |
| a | 6.9648 ± 0.0002 Å |
| b | 11.3616 ± 0.0003 Å |
| c | 14.7219 ± 0.0004 Å |
| α | 95.983 ± 0.001° |
| β | 92.601 ± 0.001° |
| γ | 105.676 ± 0.001° |
| Cell volume | 1112.23 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2236943.cif 2236943.hkl |
| 181291 | 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 2/23/69. |
2236943.cif 2236943.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. |
2236943.cif 2236943.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236943.cif 2236943.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236943.cif 2236943.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. | 2236943.cif 2236943.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236943.cif 2236943.hkl |
| 71206 | 2013-01-18 | cif/ Adding structures of 2236943 via cif-deposit CGI script. |
2236943.cif |
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Users of the data should acknowledge the original authors of the
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