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Information card for entry 8103233
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| Coordinates | 8103233.cif |
|---|
| Formula | C13 H8 Br Cl2 N O |
|---|---|
| Calculated formula | C13 H8 Br Cl2 N O |
| SMILES | Brc1c(O)c(cc(Cl)c1)/C=N/c1ccc(Cl)cc1 |
| Title of publication | Crystal structure of 2-bromo-4-chloro-6-[(4-chloro-phenylimino)methyl]phenol, C13H8BrCl2NO |
| Authors of publication | Xin-Li Zhang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 567 |
| a | 7.712 ± 0.002 Å |
| b | 21.437 ± 0.005 Å |
| c | 8.541 ± 0.002 Å |
| α | 90° |
| β | 113.138 ± 0.003° |
| γ | 90° |
| Cell volume | 1298.4 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103233.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
8103233.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103233.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103233.cif |
| 32575 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103233 via cif-deposit CGI script. |
8103233.cif |
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Users of the data should acknowledge the original authors of the
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