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Information card for entry 2300710
Preview
Coordinates | 2300710.cif |
---|---|
Structure factors | 2300710.hkl |
Original paper (by DOI) | HTML |
Formula | C20 H14 N16 O20 |
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Calculated formula | C20 H14 N16 O20 |
Title of publication | A novel energetic cocrystal of DATNBI/TNT with low sensitivity and an unexpected polymorphic transition |
Authors of publication | Wang, Zhiqiang; Xu, Jinjiang; Zhao, Zhi; Zhang, Zhenqi; Tong, Yi |
Journal of publication | Journal of Applied Crystallography |
Year of publication | 2023 |
Journal volume | 56 |
Journal issue | 5 |
a | 4.9325 ± 0.0012 Å |
b | 6.8773 ± 0.0016 Å |
c | 22.462 ± 0.005 Å |
α | 84.728 ± 0.004° |
β | 84.78 ± 0.004° |
γ | 86.014 ± 0.004° |
Cell volume | 754.2 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 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 | 0.1291 |
Residual factor for significantly intense reflections | 0.0782 |
Weighted residual factors for significantly intense reflections | 0.2205 |
Weighted residual factors for all reflections included in the refinement | 0.2874 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
285966 (current) | 2023-09-02 | cif/ hkl/ Adding structures of 2300710 via cif-deposit CGI script. |
2300710.cif 2300710.hkl |
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Users of the data should acknowledge the original authors of the
structural data.