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Information card for entry 2236579
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| Coordinates | 2236579.cif |
|---|---|
| Structure factors | 2236579.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Cyanoanilinium iodide |
|---|---|
| Formula | C7 H7 I N2 |
| Calculated formula | C7 H7 I N2 |
| Title of publication | 4-Cyanoanilinium iodide |
| Authors of publication | Mague, Joel T.; Vumbaco, David J.; Kammer, Michael N.; Koplitz, Lynn V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2623 |
| a | 4.993 ± 0.0004 Å |
| b | 4.993 ± 0.0004 Å |
| c | 16.445 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 409.97 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 129 |
| Hermann-Mauguin space group symbol | P 4/n m m :2 |
| Hall space group symbol | -P 4a 2a |
| Residual factor for all reflections | 0.0115 |
| Residual factor for significantly intense reflections | 0.0115 |
| Weighted residual factors for significantly intense reflections | 0.0292 |
| Weighted residual factors for all reflections included in the refinement | 0.0292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
2236579.cif 2236579.hkl |
| 181287 | 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 2/23/65. |
2236579.cif 2236579.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. |
2236579.cif 2236579.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236579.cif 2236579.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. | 2236579.cif 2236579.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. |
2236579.cif 2236579.hkl |
| 70159 | 2012-12-21 | cif/ Adding structures of 2236579 via cif-deposit CGI script. |
2236579.cif |
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Users of the data should acknowledge the original authors of the
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