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Information card for entry 7113214
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| Coordinates | 7113214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 F4 I2 N4 O2 |
|---|---|
| Calculated formula | C18 H12 F4 I2 N4 O2 |
| SMILES | c1(c(c(c(c(c1F)F)I)F)F)I.n1ccc(cc1)C(=O)N.n1ccc(cc1)C(=O)N |
| Title of publication | Combining halogen bonds and hydrogen bonds in the modular assembly of heteromeric infinite 1-D chains |
| Authors of publication | Aakeröy, Christer B.; Desper, John; Helfrich, Brian A.; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2007 |
| Journal issue | 41 |
| Pages of publication | 4236 - 4238 |
| a | 20.247 ± 0.003 Å |
| b | 5.071 ± 0.0009 Å |
| c | 21.279 ± 0.003 Å |
| α | 90° |
| β | 106.911 ± 0.006° |
| γ | 90° |
| Cell volume | 2090.3 ± 0.6 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209686 (current) | 2018-08-14 | cif/7/ Updating bibliography in entries 7102217-7102218, 7113213-7113214. Marking entries 7113213-7113214 as duplicates of entries 7102217-7102218. |
7113214.cif |
| 180246 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/32. |
7113214.cif |
| 132541 | 2015-02-27 | cif/7/11/ (antanas@koala.ibt.lt) Removing extra text string from '_refine_diff_density_rms' tag value for CIF 7113214. |
7113214.cif |
| 113386 | 2014-05-12 | cif/ Adding structures of 7113213, 7113214 via cif-deposit CGI script. |
7113214.cif |
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