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Information card for entry 7238826
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| Coordinates | 7238826.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | BNBA |
|---|---|
| Chemical name | 4-bromo-4'nitrobenzylidene aniline |
| Formula | C13 H9 Br N2 O2 |
| Calculated formula | C6.5 H4.5 Br0.5 N O |
| Title of publication | Synthesis, growth and characterization of 4-bromo-4′-nitrobenzylidene aniline (BNBA): a novel nonlinear optical material with a (3+1)-dimensional incommensurately modulated structure |
| Authors of publication | Subashini, Ashokkumar; Leela, Sundararaman; Ramamurthi, Kandasamy; Arakcheeva, Alla; Stoeckli-Evans, Helen; Petříček, Vaclav; Chapuis, Gervais; Pattison, Philip; Reji, Philip |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 13 |
| Pages of publication | 2474 |
| a | 10.5217 ± 0.001 Å |
| b | 16.2535 ± 0.0016 Å |
| c | 7.4403 ± 0.0007 Å |
| α | 90° |
| β | 110.709 ± 0.007° |
| γ | 90° |
| Cell volume | 1190.2 ± 0.2 Å3 |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | A 1 2 1 |
| Hall space group symbol | A 2y |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0448 |
| Weighted residual factors for all reflections included in the refinement | 0.0471 |
| Goodness-of-fit parameter for significantly intense reflections | 2.01 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.76 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244396 (current) | 2019-11-28 | cif/ Adding structures of 7238825, 7238826 via cif-deposit CGI script. |
7238826.cif |
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Users of the data should acknowledge the original authors of the
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