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Information card for entry 2237470
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| Coordinates | 2237470.cif |
|---|---|
| Structure factors | 2237470.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(pyridin-4-yl)buta-1,3-diyne‒1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane (1/1) |
|---|---|
| Formula | C22 H8 F16 I2 N2 |
| Calculated formula | C22 H8 F16 I2 N2 |
| SMILES | n1ccc(cc1)C#CC#Cc1ccncc1.FC(C(C(C(I)(F)F)(F)F)(F)F)(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)F |
| Title of publication | The halogen-bonded adduct 1,4-bis(pyridin-4-yl)buta-1,3-diyne‒1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane (1/1) |
| Authors of publication | Cavallo, Gabriella; Marras, Giovanni; Metrangolo, Pierangelo; Pilati, Tullio; Terraneo, Giancarlo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o328 - o329 |
| a | 5.4849 ± 0.0011 Å |
| b | 14.302 ± 0.002 Å |
| c | 18.354 ± 0.003 Å |
| α | 111.4 ± 0.02° |
| β | 90.35 ± 0.02° |
| γ | 94.03 ± 0.02° |
| Cell volume | 1336.4 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (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 2/23/74. |
2237470.cif 2237470.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. |
2237470.cif 2237470.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237470.cif 2237470.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237470.cif 2237470.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237470.cif 2237470.hkl |
| 78758 | 2013-04-02 | cif/ Adding structures of 2237470 via cif-deposit CGI script. |
2237470.cif |
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