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Information card for entry 7232394
Preview
| Coordinates | 7232394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 Br N2 O3 |
|---|---|
| Calculated formula | C12 H11 Br N2 O3 |
| Title of publication | Water-assisted ground state intra-molecular proton transfer in 2,5-dihydroxy-substituted azobenzenes: experimental and computational studies |
| Authors of publication | Das, Dhiraj; Roy Choudhury, Angshuman |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 14 |
| Pages of publication | 2373 |
| a | 3.9393 ± 0.0001 Å |
| b | 13.8586 ± 0.0004 Å |
| c | 21.9545 ± 0.0007 Å |
| α | 90° |
| β | 93.737 ± 0.003° |
| γ | 90° |
| Cell volume | 1196.02 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223646 (current) | 2019-11-07 | cif/ Updating files of 7232391, 7232392, 7232393, 7232394, 7232395, 7232396 Original log message: Adding full bibliography for 7232391--7232396.cif. |
7232394.cif |
| 213713 | 2019-02-20 | cif/ Adding structures of 7232391, 7232392, 7232393, 7232394, 7232395, 7232396 via cif-deposit CGI script. |
7232394.cif |
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Users of the data should acknowledge the original authors of the
structural data.