Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2104987
Preview
| Coordinates | 2104987.cif |
|---|---|
| Structure factors | 2104987.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | LD 489 |
|---|---|
| Formula | C15 H15 F3 N2 O2 |
| Calculated formula | C15 H15 F3 N2 O2 |
| SMILES | [C@H]1(c2cc3c(cc(=O)oc3nc2N([C@@H](C1)C)C)C(F)(F)F)C.[C@@H]1(c2cc3c(cc(=O)oc3nc2N([C@H](C1)C)C)C(F)(F)F)C |
| Title of publication | Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473 |
| Authors of publication | Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 560 - 568 |
| a | 8.9941 ± 0.0005 Å |
| b | 11.2954 ± 0.0006 Å |
| c | 14.3536 ± 0.0009 Å |
| α | 90° |
| β | 102.537 ± 0.003° |
| γ | 90° |
| Cell volume | 1423.44 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104987.cif 2104987.hkl |
| 180908 | 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 2/10/49. |
2104987.cif 2104987.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. |
2104987.cif 2104987.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2104987.cif 2104987.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104987.cif 2104987.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. | 2104987.cif 2104987.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2104987.cif 2104987.hkl |
| 31428 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2104986, 2104987, 2104988 via cif-deposit CGI script. |
2104987.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.