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Information card for entry 2016985
Preview
Coordinates | 2016985.cif |
---|---|
Structure factors | 2016985.hkl |
Original IUCr paper | HTML |
Chemical name | 4,6-dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-undecylbenzene-1,3-diamine |
---|---|
Formula | C28 H50 N4 O4 |
Calculated formula | C28 H50 N4 O4 |
SMILES | O=N(=O)c1c(NCCCCCCCCCCC)cc(NCCCCCCCCCCC)c(N(=O)=O)c1 |
Title of publication | 4,6-Dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-octylbenzene-1,3-diamine, 4,6-dinitro-<i>N</i>,<i>N</i>'-di-<i>n</i>-undecylbenzene-1,3-diamine and <i>N</i>,<i>N</i>'-bis(2,4-dinitrophenyl)octane-1,8-diamine |
Authors of publication | Teng, Gary; Walczak, Christopher P.; Squattrito, Philip J.; Mohanty, Dillip K.; Scharer, William; Giolando, Mark R.; Kirschbaum, Kristin |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 2 |
Pages of publication | o76 - o80 |
a | 4.7349 ± 0.0001 Å |
b | 15.6273 ± 0.0003 Å |
c | 19.7771 ± 0.0003 Å |
α | 87.282 ± 0.002° |
β | 88.549 ± 0.002° |
γ | 87.069 ± 0.002° |
Cell volume | 1459.44 ± 0.05 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0741 |
Residual factor for significantly intense reflections | 0.0578 |
Weighted residual factors for significantly intense reflections | 0.1613 |
Weighted residual factors for all reflections included in the refinement | 0.1757 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2016985.html
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Users of the data should acknowledge the original authors of the
structural data.