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Information card for entry 4519366
Preview
| Coordinates | 4519366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 N O |
|---|---|
| Calculated formula | C12 H9 N O |
| Title of publication | Molecular Packing of Phenoxazine: A Combined Single-Crystal/Crystal Structure Prediction Study |
| Authors of publication | Kaltenegger, Martin; Delaive, Louis; Gali, Sai Manoj; Brocorens, Patrick; Werzer, Oliver; Riegler, Hans; Geerts, Yves Henri; Lazzaroni, Roberto; Resel, Roland; Liu, Jie |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2022 |
| Journal volume | 22 |
| Journal issue | 3 |
| Pages of publication | 1548 - 1553 |
| a | 9.335 ± 0.0019 Å |
| b | 5.768 ± 0.0012 Å |
| c | 8.261 ± 0.0016 Å |
| α | 90° |
| β | 103.17 ± 0.03° |
| γ | 90° |
| Cell volume | 433.11 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273273 (current) | 2022-03-03 | cif/ Adding structures of 4519366 via cif-deposit CGI script. |
4519366.cif |
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Users of the data should acknowledge the original authors of the
structural data.