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Information card for entry 7057357
Preview
| Coordinates | 7057357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 F4 I2 N2 |
|---|---|
| Calculated formula | C12 H12 F4 I2 N2 |
| Title of publication | Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen bond donors in crystal engineering |
| Authors of publication | Bedeković, Nikola; Stilinović, Vladimir; Friščić, Tomislav; Cinčić, Dominik |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 13 |
| Pages of publication | 10584 |
| a | 26.5686 ± 0.0017 Å |
| b | 9.8339 ± 0.0006 Å |
| c | 11.9828 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3130.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P 21 c a |
| Hall space group symbol | P -2ac 2a |
| Residual factor for all reflections | 0.0995 |
| Residual factor for significantly intense reflections | 0.0797 |
| Weighted residual factors for significantly intense reflections | 0.2049 |
| Weighted residual factors for all reflections included in the refinement | 0.2319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7057357.cif |
| 230389 | 2019-11-17 | cif/ Updating files of 7057346, 7057347, 7057348, 7057349, 7057350, 7057351, 7057352, 7057353, 7057354, 7057355, 7057356, 7057357, 7057358, 7057359, 7057360, 7057361, 7057362, 7057363, 7057364, 7057365 Original log message: Adding full bibliography for 7057346--7057365.cif. |
7057357.cif |
| 207502 | 2018-04-27 | cif/ Adding structures of 7057346, 7057347, 7057348, 7057349, 7057350, 7057351, 7057352, 7057353, 7057354, 7057355, 7057356, 7057357, 7057358, 7057359, 7057360, 7057361, 7057362, 7057363, 7057364, 7057365 via cif-deposit CGI script. |
7057357.cif |
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Users of the data should acknowledge the original authors of the
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