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Information card for entry 7234732
Preview
Coordinates | 7234732.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H12 Cl I N2 O4 |
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Calculated formula | C14 H12 Cl I N2 O4 |
Title of publication | Halogen bonding in 5-iodo-1-arylpyrazoles investigated in the solid state and predicted by solution 13C-NMR spectroscopy |
Authors of publication | Popa, Marcel Mirel; Man, Isabela; Draghici, Constantin; Sova, Sergiu; Caira, M. R.; Dumitrascu, Florea; Dumitrescu, Denisa |
Journal of publication | CrystEngComm |
Year of publication | 2019 |
a | 8.3915 ± 0.0007 Å |
b | 10.0389 ± 0.0008 Å |
c | 10.2106 ± 0.0009 Å |
α | 111.275 ± 0.008° |
β | 96.662 ± 0.007° |
γ | 95.904 ± 0.007° |
Cell volume | 786.3 ± 0.13 Å3 |
Cell temperature | 200 ± 0.1 K |
Ambient diffraction temperature | 200 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0574 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for significantly intense reflections | 0.1281 |
Weighted residual factors for all reflections included in the refinement | 0.1351 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation probe | x-ray |
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/7234732.html
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Users of the data should acknowledge the original authors of the
structural data.