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Information card for entry 7240887
Preview
| Coordinates | 7240887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H6 F4 N2 O2 |
|---|---|
| Calculated formula | C12 H6 F4 N2 O2 |
| Title of publication | ortho-Substituent effect on the crystal packing and solid state speciation of aromatic C-nitroso compounds |
| Authors of publication | Pike, Sarah J.; Heliot, Armelle; Seaton, Colin C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.0409 ± 0.0007 Å |
| b | 7.1841 ± 0.0008 Å |
| c | 7.186 ± 0.0009 Å |
| α | 61.943 ± 0.007° |
| β | 65.01 ± 0.007° |
| γ | 64.427 ± 0.007° |
| Cell volume | 278.14 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.99 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0829 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1965 |
| Weighted residual factors for all reflections included in the refinement | 0.212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254370 (current) | 2020-07-17 | cif/ Adding structures of 7240883, 7240884, 7240885, 7240886, 7240887, 7240888 via cif-deposit CGI script. |
7240887.cif |
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Users of the data should acknowledge the original authors of the
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