Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111620
Preview
| Coordinates | 7111620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | benzo(1,2)quinolizino(3,4,5,6-ija)(1,6)naphthyridin |
|---|---|
| Chemical name | benzo[1,2]quinolizino[3,4,5,6-ija][1,6]naphthyridin |
| Formula | C28 H17 B F4 N2 |
| Calculated formula | C28 H17 B F4 N2 |
| SMILES | [n+]12c3cc(cc1c1ccccc1c1c2c(c2c3cccc2)cnc1)c1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | Photochemically driven intercalation of small molecules into DNA by in situ irradiation |
| Authors of publication | Di Pietro, Maria Letizia; Puntoriero, Fausto; Tuyéras, Fabien; Ochsenbein, Philippe; Lainé, Philippe P.; Campagna, Sebastiano |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 28 |
| Pages of publication | 5169 - 5171 |
| a | 8.901 ± 0.0018 Å |
| b | 17.804 ± 0.004 Å |
| c | 12.904 ± 0.003 Å |
| α | 90° |
| β | 98.76 ± 0.03° |
| γ | 90° |
| Cell volume | 2021.1 ± 0.8 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.34 |
| 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 |
|---|---|---|---|
| 180230 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111620.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7111620.cif |
| 96704 | 2014-01-29 | cif/ Adding structures of 7111620 via cif-deposit CGI script. |
7111620.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.