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Information card for entry 4506301
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Coordinates | 4506301.cif |
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Original paper (by DOI) | HTML |
Common name | HMX - thieno[3,2-b]thiophene |
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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 |
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