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Information card for entry 2232429
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| Coordinates | 2232429.cif |
|---|---|
| Structure factors | 2232429.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[2-(Piperazin-4-ium-1-yl)ethyliminio]methyl}phenolate 0.06-chloride 0.94-perchlorate |
|---|---|
| Formula | C13 H20 Cl N3 O4.75 |
| Calculated formula | C13 H20 Cl N3 O4.748 |
| Title of publication | 2-{[2-(Piperazin-4-ium-1-yl)ethyliminio]methyl}phenolate 0.06-chloride 0.94-perchlorate |
| Authors of publication | Reisi, Mohammad Reza; Khaledi, Hamid; Mohd Ali, Hapipah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2986 |
| a | 11.2322 ± 0.0002 Å |
| b | 6.524 ± 0.0001 Å |
| c | 21.0087 ± 0.0004 Å |
| α | 90° |
| β | 90.597 ± 0.001° |
| γ | 90° |
| Cell volume | 1539.41 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (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 2/23/24. |
2232429.cif 2232429.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. |
2232429.cif 2232429.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232429.cif 2232429.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. | 2232429.cif 2232429.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232429.cif 2232429.hkl |
| 31087 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232429 via cif-deposit CGI script. |
2232429.cif |
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Users of the data should acknowledge the original authors of the
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