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Information card for entry 2022327
Preview
Coordinates | 2022327.cif |
---|---|
Structure factors | 2022327.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Methyl-6-nitroanilinium bromide |
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Formula | C7 H9 Br N2 O2 |
Calculated formula | C7 H9 Br N2 O2 |
SMILES | [Br-].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 | 6.892 ± 0.0002 Å |
b | 7.7281 ± 0.0003 Å |
c | 8.921 ± 0.0002 Å |
α | 76.646 ± 0.003° |
β | 73.897 ± 0.002° |
γ | 76.045 ± 0.002° |
Cell volume | 436.12 ± 0.02 Å3 |
Cell temperature | 295 ± 1 K |
Ambient diffraction temperature | 295 ± 1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0342 |
Residual factor for significantly intense reflections | 0.0262 |
Weighted residual factors for significantly intense reflections | 0.0585 |
Weighted residual factors for all reflections included in the refinement | 0.0608 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
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. |
2022327.cif 2022327.hkl |
262087 | 2021-02-19 | cif/ hkl/ Adding structures of 2022325, 2022326, 2022327, 2022328, 2022329 via cif-deposit CGI script. |
2022327.cif 2022327.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.