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Information card for entry 1503838
Preview
| Coordinates | 1503838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H24.9 O4.45 |
|---|---|
| Calculated formula | C32 H24.9 O4.45 |
| Title of publication | Design and synthesis of an o-hydroxyphenyl-containing spiropyran thermochromic colorant. |
| Authors of publication | Chen, Jhih-Rong; Yang, Ding-Yah |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 1769 - 1772 |
| a | 7.1551 ± 0.0005 Å |
| b | 27.3837 ± 0.0018 Å |
| c | 12.5546 ± 0.0008 Å |
| α | 90° |
| β | 103.864 ± 0.001° |
| γ | 90° |
| Cell volume | 2388.2 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.2075 |
| Weighted residual factors for all reflections included in the refinement | 0.2252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.348 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' 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 700 files were changed. |
1503838.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503838.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503838.cif |
| 39127 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503838 via cif-deposit CGI script. |
1503838.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.