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Information card for entry 4506300
Preview
| Coordinates | 4506300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HMX - 4-fluoroaniline |
|---|---|
| Chemical name | 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 4-fluoroaniline |
| Formula | C10 H14 F N9 O8 |
| Calculated formula | C10 H14 F N9 O8 |
| SMILES | Fc1ccc(N)cc1.O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 |
| 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 | 7.7156 ± 0.0005 Å |
| b | 11.2114 ± 0.0006 Å |
| c | 18.5392 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1603.69 ± 0.17 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0584 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
4506300.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. |
4506300.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506300.cif |
| 62227 | 2012-07-07 | cif/ Adding structures of 4506298, 4506299, 4506300, 4506301, 4506302, 4506303, 4506304 via cif-deposit CGI script. |
4506300.cif |
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