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Information card for entry 2018061
Preview
| Coordinates | 2018061.cif |
|---|---|
| Structure factors | 2018061.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-Chloro-5-(2-phenoxyethoxy)phthalonitrile |
|---|---|
| Chemical name | 4-Chloro-5-(2-phenoxyethoxy)benzene-1,2-dicarbonitrile |
| Formula | C16 H11 Cl N2 O2 |
| Calculated formula | C16 H11 Cl N2 O2 |
| SMILES | c1(c(cc(c(c1)OCCOc1ccccc1)Cl)C#N)C#N |
| Title of publication | The effect of Cl···π interactions on the conformations of 4-chloro-5-(2-phenoxyethoxy)phthalonitrile and 4-chloro-5-[2-(pentafluorophenoxy)ethoxy]phthalonitrile |
| Authors of publication | Hori, Akiko; Inoue, Yuta; Yuge, Hidetaka |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o154 - o156 |
| a | 9.808 ± 0.004 Å |
| b | 6.555 ± 0.003 Å |
| c | 22.018 ± 0.009 Å |
| α | 90° |
| β | 93.259 ± 0.004° |
| γ | 90° |
| Cell volume | 1413.3 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018061.cif 2018061.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018061.cif 2018061.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018061.cif 2018061.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018061.cif 2018061.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. | 2018061.cif 2018061.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018061.cif 2018061.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018061.cif 2018061.hkl |
| 20042 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018061, 2018062 via cif-deposit CGI script. |
2018061.cif |
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Users of the data should acknowledge the original authors of the
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