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Information card for entry 7245905
Preview
Coordinates | 7245905.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H17 Br N2 O4 |
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Calculated formula | C16 H17 Br N2 O4 |
SMILES | Brc1n(nc(c1C(=O)OC)C(=O)OC)c1ccccc1C(C)C |
Title of publication | Crystal structures of 5-bromo-1-arylpyrazoles and their halogen bonding features |
Authors of publication | Popa, Marcel Mirel; Shova, Sergiu; Dascalu, Mihaela; Caira, Mino R.; Dumitrascu, Florea |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 1 |
Pages of publication | 86 - 94 |
a | 11.1782 ± 0.0009 Å |
b | 10.3856 ± 0.0006 Å |
c | 15.2063 ± 0.0016 Å |
α | 90° |
β | 107.016 ± 0.009° |
γ | 90° |
Cell volume | 1688.1 ± 0.3 Å3 |
Cell temperature | 294.8 ± 0.3 K |
Ambient diffraction temperature | 294.8 ± 0.3 K |
Number of distinct elements | 5 |
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 | 0.0773 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.0887 |
Weighted residual factors for all reflections included in the refinement | 0.1028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/7245905.html
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