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Information card for entry 2235021
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| Coordinates | 2235021.cif |
|---|---|
| Structure factors | 2235021.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Dimethylpiperazine-1,4-diium dibromide dihydrate |
|---|---|
| Formula | C6 H20 Br2 N2 O2 |
| Calculated formula | C6 H20 Br2 N2 O2 |
| SMILES | C[NH+]1CC[NH+](C)CC1.O.[Br-].O.[Br-] |
| Title of publication | 1,4-Dimethylpiperazine-1,4-diium dibromide dihydrate |
| Authors of publication | Sun, Su-Wen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1703 |
| a | 6.2975 ± 0.0013 Å |
| b | 7.018 ± 0.0014 Å |
| c | 7.2143 ± 0.0014 Å |
| α | 71.54 ± 0.03° |
| β | 86.62 ± 0.03° |
| γ | 85.54 ± 0.03° |
| Cell volume | 301.32 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1599 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235021.cif 2235021.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. |
2235021.cif 2235021.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235021.cif 2235021.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. | 2235021.cif 2235021.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235021.cif 2235021.hkl |
| 61669 | 2012-07-05 | cif/ Adding structures of 2235021 via cif-deposit CGI script. |
2235021.cif |
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Users of the data should acknowledge the original authors of the
structural data.