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Information card for entry 8103204
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| Coordinates | 8103204.cif |
|---|
| Formula | C13 H8 Br2 Cl N O |
|---|---|
| Calculated formula | C13 H8 Br2 Cl N O |
| SMILES | Brc1c(O)c(cc(Cl)c1)/C=N/c1ccc(Br)cc1 |
| Title of publication | Crystal structure of 2-bromo-4-chloro-6-[(4-bromo-phenylimino)methyl]phenol, C13H8Br2ClNO |
| Authors of publication | Xin-Li Zhang; Ya-Ning Guo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 521 |
| a | 7.941 ± 0.005 Å |
| b | 8.486 ± 0.006 Å |
| c | 11.024 ± 0.008 Å |
| α | 86.83 ± 0.03° |
| β | 75.39 ± 0.03° |
| γ | 64.5 ± 0.02° |
| Cell volume | 647.6 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| 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. |
8103204.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. |
8103204.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. |
8103204.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103204.cif |
| 32546 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103204 via cif-deposit CGI script. |
8103204.cif |
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Users of the data should acknowledge the original authors of the
structural data.