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Information card for entry 7222446
Preview
| Coordinates | 7222446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 N5 O |
|---|---|
| Calculated formula | C16 H13 N5 O |
| SMILES | [nH]1c(=O)nc(cc1)N.c1ccc2ccc3cccnc3c2n1 |
| Title of publication | Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation |
| Authors of publication | Hoxha, Kreshnik; Case, David H.; Day, Graeme M.; Prior, Timothy J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 37 |
| Pages of publication | 7130 |
| a | 20.803 ± 0.002 Å |
| b | 9.503 ± 0.0005 Å |
| c | 14.7247 ± 0.0013 Å |
| α | 90° |
| β | 100.224 ± 0.008° |
| γ | 90° |
| Cell volume | 2864.7 ± 0.4 Å3 |
| Cell temperature | 393 ± 2 K |
| Ambient diffraction temperature | 393 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.3087 |
| Residual factor for significantly intense reflections | 0.1192 |
| Weighted residual factors for significantly intense reflections | 0.2769 |
| Weighted residual factors for all reflections included in the refinement | 0.364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.735 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 160724 (current) | 2015-10-07 | cif/ Adding structures of 7222446 via cif-deposit CGI script. |
7222446.cif |
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Users of the data should acknowledge the original authors of the
structural data.