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Information card for entry 8103287
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| Coordinates | 8103287.cif |
|---|
| Formula | C13 H9 Br Cl N O |
|---|---|
| Calculated formula | C13 H9 Br Cl N O |
| SMILES | Brc1ccccc1/N=C/c1c(O)ccc(Cl)c1 |
| Title of publication | Crystal structure of 2-[(2-bromophenylimino)methyl]-4-chlorophenol, C13H9BrClNO |
| Authors of publication | Fei-Wen Zhao; Feng Zhang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 1 |
| Pages of publication | 53 |
| a | 7.1019 ± 0.0012 Å |
| b | 13.082 ± 0.002 Å |
| c | 25.333 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2353.6 ± 0.7 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0555 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
8103287.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. |
8103287.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. |
8103287.cif |
| 52252 | 2012-04-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103287 via cif-deposit CGI script. |
8103287.cif |
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Users of the data should acknowledge the original authors of the
structural data.