Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4318139
Preview
| Coordinates | 4318139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H27 B9 Co N |
|---|---|
| Calculated formula | C20 H27 B9 Co N |
| SMILES | [C]1234([C]567([Co]89%10%11%12%131([BH]1%142[BH]2%153[BH]345[BH]45%15[BH]%15%142[BH]291[BH]168[BH]734[BH]5%1521)[n]1[c]%10([cH]%11[cH]%12[c]%131C)C)c1ccccc1)c1ccccc1 |
| Title of publication | Redox Potential Modulation in Mixed Sandwich Pyrrolyl/ Dicarbollide Complexes |
| Authors of publication | Jordi Llop; Clara Viñas; Francesc Teixidor; Lluís Victori; Raikko Kivekäs; Reijo Sillanpää |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 3347 - 3352 |
| a | 12.7326 ± 0.0011 Å |
| b | 11.891 ± 0.002 Å |
| c | 15.0701 ± 0.0009 Å |
| α | 90° |
| β | 103.17 ± 0.005° |
| γ | 90° |
| Cell volume | 2221.7 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179261 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/81. |
4318139.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 {}' |
4318139.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318139.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318139.cif |
| 14427 | 2011-03-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4318139 via cif-deposit CGI script. |
4318139.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.