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Information card for entry 7113213
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| Coordinates | 7113213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | isonicotinamide, I2 |
|---|---|
| Chemical name | isonicotinamide, I2 |
| Formula | C6 H6 I2 N2 O |
| Calculated formula | C6 H6 I2 N2 O |
| 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 | 7.6928 ± 0.001 Å |
| b | 7.7411 ± 0.001 Å |
| c | 8.1841 ± 0.0011 Å |
| α | 80.734 ± 0.002° |
| β | 72.131 ± 0.002° |
| γ | 85.702 ± 0.002° |
| Cell volume | 457.64 ± 0.1 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113213.cif |
| 209686 | 2018-08-14 | cif/7/ Updating bibliography in entries 7102217-7102218, 7113213-7113214. Marking entries 7113213-7113214 as duplicates of entries 7102217-7102218. |
7113213.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. |
7113213.cif |
| 113386 | 2014-05-12 | cif/ Adding structures of 7113213, 7113214 via cif-deposit CGI script. |
7113213.cif |
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Users of the data should acknowledge the original authors of the
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