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Information card for entry 4516493
Preview
| Coordinates | 4516493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9.5 H10 N O5.5 |
|---|---|
| Calculated formula | C9.5 H10 N O5.5 |
| Title of publication | N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals |
| Authors of publication | Rybarczyk-Pirek, Agnieszka J.; Łukomska-Rogala, Marlena; Wojtulewski, Sławomir; Palusiak, Marcin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 5802 |
| a | 9.492 ± 0.0002 Å |
| b | 9.1828 ± 0.0003 Å |
| c | 23.0451 ± 0.0005 Å |
| α | 90° |
| β | 94.702 ± 0.002° |
| γ | 90° |
| Cell volume | 2001.92 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0765 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231343 (current) | 2019-11-22 | cif/ Adding structures of 4516491, 4516492, 4516493, 4516494 via cif-deposit CGI script. |
4516493.cif |
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Users of the data should acknowledge the original authors of the
structural data.