Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512318
Preview
| Coordinates | 4512318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H10 I8 N2 |
|---|---|
| Calculated formula | C10 H10 I8 N2 |
| SMILES | [I+]([n]1ccccc1)[n]1ccccc1.II.I[I-]I.II |
| Title of publication | Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues. |
| Authors of publication | Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6294 - 6301 |
| a | 4.3576 ± 0.0001 Å |
| b | 15.3233 ± 0.0002 Å |
| c | 16.8802 ± 0.0002 Å |
| α | 90° |
| β | 91.7309 ± 0.001° |
| γ | 90° |
| Cell volume | 1126.62 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for all reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections included in the refinement | 0.0529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9365 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210387 (current) | 2018-09-04 | cif/4/51/ Updating bibliography in entries 4512310-4512328, 4513661-4513662. |
4512318.cif |
| 179670 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23. |
4512318.cif |
| 131342 | 2015-02-07 | cif/ Updating files of 4512310, 4512311, 4512312, 4512313, 4512314, 4512315, 4512316, 4512317, 4512318, 4512319, 4512320, 4512321, 4512322, 4512323, 4512324, 4512325, 4512326, 4512327, 4512328 Original log message: Adding full bibliography for 4512310--4512328.cif. |
4512318.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 {}' |
4512318.cif |
| 127350 | 2014-11-16 | cif/ Adding structures of 4512310, 4512311, 4512312, 4512313, 4512314, 4512315, 4512316, 4512317, 4512318, 4512319, 4512320, 4512321, 4512322, 4512323, 4512324, 4512325, 4512326 via cif-deposit CGI script. |
4512318.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.