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Information card for entry 2021415
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| Coordinates | 2021415.cif |
|---|---|
| Structure factors | 2021415.hkl |
| Original IUCr paper | HTML |
| Common name | Propylenediaminium ethylenedinitramine |
|---|---|
| Chemical name | Propane-1,3-diaminium (ethane-1,2-diyl)bis(nitroazanide) |
| Formula | C5 H16 N6 O4 |
| Calculated formula | C5 H16 N6 O4 |
| SMILES | O=N([O-])=NCCN=N([O-])=O.[NH3+]CCC[NH3+] |
| Title of publication | Energetic propane-1,3-diaminium and butane-1,4-diaminium salts of <i>N</i>,<i>N</i>'-dinitroethylenediazanide: syntheses, crystal structures and thermal properties |
| Authors of publication | Roodt, Gerhard T.; Uprety, Bhawna; Levendis, Demetrius C.; Arderne, Charmaine |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 54 - 60 |
| a | 12.3448 ± 0.0014 Å |
| b | 9.9435 ± 0.0013 Å |
| c | 16.9904 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2085.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213460 (current) | 2019-02-03 | cif/ Updating files of 2021415, 2021416 Original log message: Adding full bibliography for 2021415--2021416.cif. |
2021415.cif 2021415.hkl |
| 212610 | 2018-12-15 | cif/ hkl/ Adding structures of 2021415, 2021416 via cif-deposit CGI script. |
2021415.cif 2021415.hkl |
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Users of the data should acknowledge the original authors of the
structural data.