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Information card for entry 7234938
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Coordinates | 7234938.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H12 N2 O4 |
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Calculated formula | C13 H12 N2 O4 |
Title of publication | Monitoring the hydrogen bond net configuration and the dimensionality of aniline and phenyloxamate by adding 1H-pyrazole and isoxazole as substituents for molecular self-recognition |
Authors of publication | Oliveira, Willian X. C.; do Pim, Walace D.; Pinheiro, Carlos B.; Journaux, Yves; Julve, Miguel; Pereira, Cynthia L. M. |
Journal of publication | CrystEngComm |
Year of publication | 2019 |
Journal volume | 21 |
Journal issue | 17 |
Pages of publication | 2818 |
a | 8.472 ± 0.0011 Å |
b | 20.459 ± 0.003 Å |
c | 7.199 ± 0.0016 Å |
α | 90° |
β | 96.958 ± 0.016° |
γ | 90° |
Cell volume | 1238.6 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 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 | 0.1063 |
Residual factor for significantly intense reflections | 0.0521 |
Weighted residual factors for significantly intense reflections | 0.1136 |
Weighted residual factors for all reflections included in the refinement | 0.1407 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7234938.html
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structural data.