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Information card for entry 2022329
Preview
Coordinates | 2022329.cif |
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Structure factors | 2022329.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Methyl-6-nitroanilinium hydrogen sulfate |
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Formula | C7 H10 N2 O6 S |
Calculated formula | C7 H10 N2 O6 S |
SMILES | S(=O)(=O)([O-])O.O=N(=O)c1c([NH3+])c(ccc1)C |
Title of publication | Structural and theoretical analysis of 2-chloro-4-nitroaniline and 2-methyl-6-nitroaniline salts |
Authors of publication | Medviediev, Volodymyr; Daszkiewicz, Marek |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 3 |
Pages of publication | 125 - 136 |
a | 7.0966 ± 0.0005 Å |
b | 8.3785 ± 0.0008 Å |
c | 17.5115 ± 0.0018 Å |
α | 90° |
β | 100.185 ± 0.009° |
γ | 90° |
Cell volume | 1024.81 ± 0.16 Å3 |
Cell temperature | 295 ± 1 K |
Ambient diffraction temperature | 295 ± 1 K |
Number of distinct elements | 5 |
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 | 0.0568 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.1317 |
Weighted residual factors for all reflections included in the refinement | 0.1356 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
263878 (current) | 2021-04-06 | cif/ Updating files of 2022325, 2022326, 2022327, 2022328, 2022329 Original log message: Adding full bibliography for 2022325--2022329.cif. |
2022329.cif 2022329.hkl |
262087 | 2021-02-19 | cif/ hkl/ Adding structures of 2022325, 2022326, 2022327, 2022328, 2022329 via cif-deposit CGI script. |
2022329.cif 2022329.hkl |
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Users of the data should acknowledge the original authors of the
structural data.