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Information card for entry 2238358
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| Coordinates | 2238358.cif |
|---|---|
| Structure factors | 2238358.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Cyanoanilinium iodide |
|---|---|
| Formula | C7 H7 I N2 |
| Calculated formula | C7 H7 I N2 |
| SMILES | [I-].[NH3+]c1ccccc1C#N |
| Title of publication | 2-Cyanoanilinium iodide |
| Authors of publication | Vumbaco, David J.; Kammer, Michael N.; Koplitz, Lynn V.; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1288 |
| a | 10.1474 ± 0.0015 Å |
| b | 8.6979 ± 0.0013 Å |
| c | 18.073 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1595.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0168 |
| Residual factor for significantly intense reflections | 0.0162 |
| Weighted residual factors for significantly intense reflections | 0.0402 |
| Weighted residual factors for all reflections included in the refinement | 0.0408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238358.cif 2238358.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. |
2238358.cif 2238358.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238358.cif 2238358.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238358.cif 2238358.hkl |
| 88200 | 2013-09-04 | cif/ Adding structures of 2238358 via cif-deposit CGI script. |
2238358.cif |
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Users of the data should acknowledge the original authors of the
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