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Information card for entry 7240322
Preview
| Coordinates | 7240322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H11 N3 O2 |
|---|---|
| Calculated formula | C11 H11 N3 O2 |
| SMILES | N#CCC(=O)N/N=C/c1ccc(OC)cc1 |
| Title of publication | An X-shaped cyano-carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones |
| Authors of publication | Zhang, Zhenfeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 8.6847 ± 0.0017 Å |
| b | 9.1876 ± 0.0018 Å |
| c | 27.083 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2161 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0789 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250832 (current) | 2020-04-16 | cif/ Adding structures of 7240322, 7240323 via cif-deposit CGI script. |
7240322.cif |
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Users of the data should acknowledge the original authors of the
structural data.