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Information card for entry 7249013
Preview
Coordinates | 7249013.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H5 F3 I3 N O S |
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Calculated formula | C13 H5 F3 I3 N O S |
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 | 9.1407 ± 0.0002 Å |
b | 9.6712 ± 0.0003 Å |
c | 10.5728 ± 0.0002 Å |
α | 83.925 ± 0.002° |
β | 86.217 ± 0.002° |
γ | 65.675 ± 0.003° |
Cell volume | 846.64 ± 0.04 Å3 |
Cell temperature | 295 ± 0.1 K |
Ambient diffraction temperature | 295 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0456 |
Residual factor for significantly intense reflections | 0.0341 |
Weighted residual factors for significantly intense reflections | 0.086 |
Weighted residual factors for all reflections included in the refinement | 0.0907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7249013.html
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Users of the data should acknowledge the original authors of the
structural data.