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Information card for entry 4506301
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| Coordinates | 4506301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HMX - thieno[3,2-b]thiophene |
|---|---|
| Chemical name | 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - thieno[3,2-b]thiophene |
| Formula | C10 H12 N8 O8 S2 |
| Calculated formula | C10 H12 N8 O8 S2 |
| SMILES | C1N(N(=O)=O)CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O.c1cc2c(s1)ccs2 |
| Title of publication | Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX) |
| Authors of publication | Landenberger, Kira B.; Matzger, Adam J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 3603 |
| a | 11.1402 ± 0.0005 Å |
| b | 19.1745 ± 0.0014 Å |
| c | 7.6902 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1642.69 ± 0.15 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179599 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/63. |
4506301.cif |
| 113358 | 2014-05-11 | cif/ Updating files of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 Original log message: Adding full bibliography for 4506298--4506304.cif. |
4506301.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506301.cif |
| 62227 | 2012-07-07 | cif/ Adding structures of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 via cif-deposit CGI script. |
4506301.cif |
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