Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019094
Preview
| Coordinates | 2019094.cif |
|---|---|
| Structure factors | 2019094.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(2-(3-bromobenzylidene)hydrazinyl)quinoxaline |
|---|---|
| Formula | C15 H11 Br N4 |
| Calculated formula | C15 H11 Br N4 |
| SMILES | Brc1cccc(c1)/C=N/Nc1cnc2c(n1)cccc2 |
| Title of publication | Comparison of the structure of (<i>E</i>)-2-(2-benzylidenehydrazinylidene)quinoxaline with those of its chloro- and bromobenzylidene analogues |
| Authors of publication | Gomes, Ligia Rebelo; Low, John Nicolson; Rodrigues, Ana S. M. C.; Wardell, James L.; de Souza, Marcus V. N.; Noguiera, Thais C. M.; Pinheiro, Alessandra C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | 920 - 926 |
| a | 32.781 ± 0.017 Å |
| b | 6.875 ± 0.003 Å |
| c | 12.466 ± 0.006 Å |
| α | 90° |
| β | 109.096 ± 0.011° |
| γ | 90° |
| Cell volume | 2655 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019094.cif 2019094.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019094.cif 2019094.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019094.cif 2019094.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019094.cif 2019094.hkl |
| 88282 | 2013-09-04 | cif/ Adding structures of 2019089, 2019090, 2019091, 2019092, 2019093, 2019094, 2019095 via cif-deposit CGI script. |
2019094.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.