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Information card for entry 7225887
Preview
| Coordinates | 7225887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H9 Br N2 O4 |
|---|---|
| Calculated formula | C7 H9 Br N2 O4 |
| SMILES | BrC(C(=O)[O-])CC(=O)O.[nH]1c[nH+]cc1 |
| Title of publication | Accessing Centnerszwer's quasiracemate ‒ molecular shape controlled molecular recognition |
| Authors of publication | Spaniol, Jacqueline M.; Wheeler, Kraig A. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 69 |
| Pages of publication | 64921 |
| a | 8.0994 ± 0.0004 Å |
| b | 8.3605 ± 0.0004 Å |
| c | 8.8967 ± 0.0007 Å |
| α | 101.264 ± 0.003° |
| β | 106.468 ± 0.003° |
| γ | 118.411 ± 0.002° |
| Cell volume | 467.59 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184384 (current) | 2016-07-12 | cif/ Adding structures of 7225885, 7225886, 7225887, 7225888, 7225889, 7225890, 7225891 via cif-deposit CGI script. |
7225887.cif |
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Users of the data should acknowledge the original authors of the
structural data.