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Information card for entry 2022623
Preview
Coordinates | 2022623.cif |
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Structure factors | 2022623.hkl |
Original IUCr paper | HTML |
Chemical name | 5-Aminotetrazolium 3,5-dinitrosalicylate |
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Formula | C8 H7 N7 O7 |
Calculated formula | C8 H7 N7 O7 |
SMILES | O=C([O-])c1c(O)c(N(=O)=O)cc(N(=O)=O)c1.[nH]1nn[nH+]c1N |
Title of publication | Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids |
Authors of publication | Nirmal Ram, Jeyaraman Selvaraj; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Cordes, David Bradford |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 7 |
a | 6.2591 ± 0.0003 Å |
b | 11.1312 ± 0.0005 Å |
c | 17.2257 ± 0.0009 Å |
α | 90° |
β | 98.646 ± 0.005° |
γ | 90° |
Cell volume | 1186.5 ± 0.1 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0443 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.1124 |
Weighted residual factors for all reflections included in the refinement | 0.1142 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
276306 (current) | 2022-06-28 | cif/ hkl/ Adding structures of 2022622, 2022623 via cif-deposit CGI script. |
2022623.cif 2022623.hkl |
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Users of the data should acknowledge the original authors of the
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