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Information card for entry 2238068
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| Coordinates | 2238068.cif |
|---|---|
| Structure factors | 2238068.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(pyridin-2-ylmethyl)ammonium nitrate |
|---|---|
| Formula | C12 H14 N4 O3 |
| Calculated formula | C12 H14 N4 O3 |
| SMILES | O=N(=O)[O-].[NH2+](Cc1ncccc1)Cc1ncccc1 |
| Title of publication | Bis(pyridin-2-ylmethyl)ammonium nitrate |
| Authors of publication | Abrahams, Abubak'r; van Brecht, Bernardus; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o661 |
| a | 11.2236 ± 0.0002 Å |
| b | 13.4714 ± 0.0004 Å |
| c | 16.5303 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2499.34 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (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 2/23/80. |
2238068.cif 2238068.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. |
2238068.cif 2238068.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238068.cif 2238068.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. |
2238068.cif 2238068.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238068.cif 2238068.hkl |
| 86781 | 2013-07-11 | cif/ Adding structures of 2238068 via cif-deposit CGI script. |
2238068.cif |
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Users of the data should acknowledge the original authors of the
structural data.