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Information card for entry 2108976
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Coordinates | 2108976.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,1-Diamino-2,2-dinitroethylene |
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Formula | C2 H4 N4 O4 |
Calculated formula | C2 H4 N4 O4 |
SMILES | O=N(=O)C(N(=O)=O)=C(N)N |
Title of publication | Low-frequency lattice vibrations from atomic displacement parameters of α-FOX-7, a high energy density material |
Authors of publication | Aree, Thammarat; McMonagle, Charles J.; Michalchuk, Adam A. L.; Chernyshov, Dmitry |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 3 |
a | 6.9484 ± 0.0001 Å |
b | 6.6942 ± 0.0002 Å |
c | 11.3547 ± 0.0004 Å |
α | 90° |
β | 90.618 ± 0.002° |
γ | 90° |
Cell volume | 528.12 ± 0.03 Å3 |
Cell temperature | 360 K |
Ambient diffraction temperature | 360 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1182 |
Residual factor for significantly intense reflections | 0.0949 |
Weighted residual factors for significantly intense reflections | 0.2478 |
Weighted residual factors for all reflections included in the refinement | 0.287 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0073 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.66418 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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