Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4107737
Preview
| Coordinates | 4107737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H29 N O |
|---|---|
| Calculated formula | C18 H29 N O |
| SMILES | N(=C1\C(=O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)/C(C)(C)C |
| Title of publication | Isolation and Characterization of a Neutral Imino-semiquinone Radical |
| Authors of publication | Shawn M. Carter; Allyson Sia; Michael J. Shaw; Alan F. Heyduk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 5838 - 5839 |
| a | 17.5624 ± 0.0019 Å |
| b | 17.986 ± 0.002 Å |
| c | 11.7992 ± 0.0012 Å |
| α | 90° |
| β | 108.469 ± 0.002° |
| γ | 90° |
| Cell volume | 3535.1 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178823 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/77. |
4107737.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 {}' |
4107737.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107737.cif |
| 55886 | 2012-05-07 | cif/ Adding structures of 4107737 via cif-deposit CGI script. |
4107737.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.