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Information card for entry 2017613
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| Coordinates | 2017613.cif |
|---|---|
| Structure factors | 2017613.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-pyrazol-1-ylethylammonium chloride |
|---|---|
| Formula | C5 H10 Cl N3 |
| Calculated formula | C5 H10 Cl N3 |
| SMILES | [Cl-].n1n(ccc1)CC[NH3+] |
| Title of publication | Constructor graph description of the hydrogen-bonding supramolecular assembly in two ionic compounds: 2-(pyrazol-1-yl)ethylammonium chloride and diaquadichloridobis(2-hydroxyethylammonium)cobalt(II) dichloride |
| Authors of publication | Guzei, Ilia A.; Spencer, Lara C.; Ainooson, Michael K.; Darkwa, James |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | m89 - m96 |
| a | 6.9634 ± 0.0011 Å |
| b | 9.3732 ± 0.0014 Å |
| c | 10.9416 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 714.15 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017613.cif 2017613.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017613.cif 2017613.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017613.cif 2017613.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017613.cif 2017613.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. | 2017613.cif 2017613.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017613.cif 2017613.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017613.cif 2017613.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017613.cif |
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Users of the data should acknowledge the original authors of the
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