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Information card for entry 7249031
Preview
Coordinates | 7249031.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H5 F4 I2 N O |
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Calculated formula | C13 H5 F4 I2 N O |
Title of publication | Evaluation of halogen bonding proclivity of oxazole derivatives carrying multiple acceptor sites in cocrystals with perfluorinated iodobenzenes |
Authors of publication | Sušanj, Ruđer; Bedeković, Nikola; Cerovski, Sara; Baus Topić, Nea; Nemec, Vinko; Cinčić, Dominik |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 31 |
Pages of publication | 4137 - 4145 |
a | 14.4917 ± 0.0003 Å |
b | 7.3816 ± 0.0002 Å |
c | 26.3414 ± 0.0005 Å |
α | 90° |
β | 90.223 ± 0.002° |
γ | 90° |
Cell volume | 2817.77 ± 0.11 Å3 |
Cell temperature | 169.99 ± 0.1 K |
Ambient diffraction temperature | 169.99 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0449 |
Residual factor for significantly intense reflections | 0.0287 |
Weighted residual factors for significantly intense reflections | 0.0576 |
Weighted residual factors for all reflections included in the refinement | 0.0635 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/7249031.html
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Users of the data should acknowledge the original authors of the
structural data.