Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018456
Preview
| Coordinates | 2018456.cif |
|---|---|
| Structure factors | 2018456.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-bromo-2-(3-oxo-2,3-dihydro-1<i>H</i>-indol-2-ylidene)-2,3-dihydro-1<i>H</i>- indol-3-one |
|---|---|
| Formula | C16 H9 Br N2 O2 |
| Calculated formula | C16 H9 Br N2 O2 |
| Title of publication | 6-Bromoindigo dye |
| Authors of publication | Szalda, David J.; Ramig, Keith; Lavinda, Olga; Koren, Zvi C.; Massa, Lou |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o160 - o163 |
| a | 12.347 ± 0.003 Å |
| b | 4.6558 ± 0.0012 Å |
| c | 11.607 ± 0.003 Å |
| α | 90° |
| β | 105.856 ± 0.008° |
| γ | 90° |
| Cell volume | 641.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (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 2/01/84. |
2018456.cif 2018456.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. |
2018456.cif 2018456.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018456.cif 2018456.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018456.cif 2018456.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018456.cif 2018456.hkl |
| 55449 | 2012-05-05 | cif/ Adding structures of 2018456 via cif-deposit CGI script. |
2018456.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.