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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294525 (current) | 2024-09-06 | cif/ Updating files of 7249013, 7249014, 7249015, 7249016, 7249017, 7249018, 7249019, 7249020, 7249021, 7249022, 7249023, 7249024, 7249025, 7249026, 7249027, 7249028, 7249029, 7249030, 7249031, 7249032, 7249033 Original log message: Adding full bibliography for 7249013--7249033.cif. |
7249013.cif |
| 293362 | 2024-07-11 | cif/ Adding structures of 7249013, 7249014, 7249015, 7249016, 7249017, 7249018, 7249019, 7249020, 7249021, 7249022, 7249023, 7249024, 7249025, 7249026, 7249027, 7249028, 7249029, 7249030, 7249031, 7249032, 7249033 via cif-deposit CGI script. |
7249013.cif |
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Users of the data should acknowledge the original authors of the
structural data.