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Information card for entry 2228243
Preview
| Coordinates | 2228243.cif |
|---|---|
| Structure factors | 2228243.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5'-(Butane-1,4-diyl)bis(1<i>H</i>-tetrazole) dihydrate |
|---|---|
| Formula | C6 H14 N8 O2 |
| Calculated formula | C6 H14 N8 O2 |
| SMILES | [nH]1nnnc1CCCCc1[nH]nnn1.O.O |
| Title of publication | 5,5'-(Butane-1,4-diyl)bis(1<i>H</i>-tetrazole) dihydrate |
| Authors of publication | Xin, Jian-Hua; Tong, Xiao-Lan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3328 |
| a | 6.994 ± 0.003 Å |
| b | 11.59 ± 0.005 Å |
| c | 14.097 ± 0.006 Å |
| α | 90° |
| β | 100.716 ± 0.007° |
| γ | 90° |
| Cell volume | 1122.8 ± 0.8 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181203 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/82. |
2228243.cif 2228243.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228243.cif 2228243.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228243.cif 2228243.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. | 2228243.cif 2228243.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228243.cif 2228243.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228243.cif 2228243.hkl |
| 5767 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228242, 2228243, 2228244, 2228245, 2228246, 2228247, 2228248, 2228249, 2228250, 2228251 via cif-deposit CGI script. |
2228243.cif |
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Users of the data should acknowledge the original authors of the
structural data.