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Information card for entry 1504915
Preview
| Coordinates | 1504915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H24 O5 |
|---|---|
| Calculated formula | C29 H24 O5 |
| SMILES | o1c2ccccc2c2OC3(CC(c2c1=O)(C)C)c1ccc(OC)cc1OC(=C3)c1ccccc1 |
| Title of publication | Synthesis and characterization of coumarin-based spiropyran photochromic colorants. |
| Authors of publication | Chen, Jhih-Rong; Wong, Jen-Bing; Kuo, Pei-Yu; Yang, Ding-Yah |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 21 |
| Pages of publication | 4823 - 4826 |
| a | 8.5635 ± 0.0009 Å |
| b | 11.0551 ± 0.0012 Å |
| c | 12.4256 ± 0.0013 Å |
| α | 93.957 ± 0.002° |
| β | 107.416 ± 0.002° |
| γ | 92.021 ± 0.002° |
| Cell volume | 1117.8 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.323 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1504915.cif |
| 176729 | 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 1. |
1504915.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504915.cif |
| 42459 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504915 via cif-deposit CGI script. |
1504915.cif |
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Users of the data should acknowledge the original authors of the
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