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Information card for entry 2233528
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| Coordinates | 2233528.cif |
|---|---|
| Structure factors | 2233528.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-[1,4-Phenylenebis(methylene)]bis(<i>N</i>,<i>N</i>- diethylethanaminium) dibromide |
|---|---|
| Formula | C20 H38 Br2 N2 |
| Calculated formula | C20 H38 Br2 N2 |
| SMILES | CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC)cc1.[Br-].[Br-] |
| Title of publication | <i>N</i>,<i>N</i>'-[1,4-Phenylenebis(methylene)]bis(<i>N</i>,<i>N</i>-diethylethanaminium) dibromide |
| Authors of publication | Abdul Rahim, Munirah Sufiyah; Khaledi, Hamid; Alias, Yatimah; Welz-Biermann, Urs |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o369 |
| a | 8.2713 ± 0.0005 Å |
| b | 14.144 ± 0.0009 Å |
| c | 9.0762 ± 0.0006 Å |
| α | 90° |
| β | 97.634 ± 0.001° |
| γ | 90° |
| Cell volume | 1052.41 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0204 |
| Residual factor for significantly intense reflections | 0.0174 |
| Weighted residual factors for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections included in the refinement | 0.0433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (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 2/23/35. |
2233528.cif 2233528.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. |
2233528.cif 2233528.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233528.cif 2233528.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. | 2233528.cif 2233528.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233528.cif 2233528.hkl |
| 38324 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233528 via cif-deposit CGI script. |
2233528.cif |
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Users of the data should acknowledge the original authors of the
structural data.