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Information card for entry 2103942
Preview
| Coordinates | 2103942.cif |
|---|---|
| Structure factors | 2103942.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C19 H17 Cl O |
|---|---|
| Calculated formula | C19 H17 Cl O |
| Title of publication | Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction |
| Authors of publication | Turowska-Tyrk, Ilona |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 5 |
| Pages of publication | 670 - 675 |
| a | 16.961 ± 0.006 Å |
| b | 10.581 ± 0.004 Å |
| c | 8.803 ± 0.003 Å |
| α | 90° |
| β | 104.56 ± 0.03° |
| γ | 90° |
| Cell volume | 1529.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.165 |
| Residual factor for significantly intense reflections | 0.0931 |
| Weighted residual factors for significantly intense reflections | 0.1818 |
| Weighted residual factors for all reflections included in the refinement | 0.2209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2103942.cif 2103942.hkl |
| 180899 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/39. |
2103942.cif 2103942.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103942.cif 2103942.hkl |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2103942.cif 2103942.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103942.cif 2103942.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. | 2103942.cif 2103942.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103942.cif 2103942.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2103942.cif 2103942.hkl |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2103942.cif 2103942.hkl |
| 691 | 2009-05-03 | Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts. |
2103942.cif 2103942.hkl |
| 397 | 2008-06-20 | Adding new CIF files deposited from Acta-Cryst-B-2001-2003/. |
2103942.cif |
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Users of the data should acknowledge the original authors of the
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