Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7106144
Preview
| Coordinates | 7106144.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H8 Cl N3 O4 S |
|---|---|
| Calculated formula | C13 H8 Cl N3 O4 S |
| SMILES | Cl(=O)(=O)(=O)[O-].s1c2nnc3c4ccccc4ccc3[n+]2cc1 |
| Title of publication | Planar triazinium cations from VO2±assisted ring cyclizations: a remarkably efficient thiazole species for nuclear staining, PDT and anaerobic photocleavage of DNA |
| Authors of publication | Puja Prasad Imran Khan Pijus K. Sasmal Debasis Koley Paturu Kondaiah Akhil R. Chakravarty |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 3954 |
| a | 7.9977 ± 0.0003 Å |
| b | 17.1647 ± 0.0006 Å |
| c | 9.7786 ± 0.0003 Å |
| α | 90° |
| β | 94.152 ± 0.002° |
| γ | 90° |
| Cell volume | 1338.86 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0909 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.822 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7106144.cif |
| 180165 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/61. |
7106144.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7106144.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7106144.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7106144.cif |
| 16309 | 2011-03-24 | ../uploads/cif-deposit/cod/cif Adding structures of 7106144, 7106145 via cif-deposit CGI script. |
7106144.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.