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Information card for entry 7240988
Preview
Coordinates | 7240988.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-amino-2-methylbenzoic acid |
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Formula | C8 H9 N O2 |
Calculated formula | C8 H9 N O2 |
Title of publication | Can solvated intermediates inform us about nucleation pathways? The case of β-pABA |
Authors of publication | Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J. |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 7.7494 ± 0.00014 Å |
b | 8.12614 ± 0.00016 Å |
c | 22.7285 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1431.28 ± 0.05 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0284 |
Residual factor for significantly intense reflections | 0.0277 |
Weighted residual factors for significantly intense reflections | 0.0732 |
Weighted residual factors for all reflections included in the refinement | 0.0737 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7240988.html
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structural data.