Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8103379
Preview
| Coordinates | 8103379.cif |
|---|
| Common name | 2-((benzhydrylimino)methyl)phenol |
|---|---|
| Chemical name | 2-((benzhydrylimino)methyl)phenol |
| Formula | C20 H17 N O |
| Calculated formula | C20 H17 N O |
| SMILES | Oc1ccccc1/C=N/C(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 2-((benzhydrylimino)methyl)phenol, C20H17NO |
| Authors of publication | Xiu-Guang Yi; Lu-Ping Zhong; Li-Qun Yan; Yun-Ling Hu; Zheng-Da Zou |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 2 |
| Pages of publication | 249 |
| a | 8.5059 ± 0.0014 Å |
| b | 6.0803 ± 0.001 Å |
| c | 15.417 ± 0.003 Å |
| α | 90° |
| β | 99.745 ± 0.002° |
| γ | 90° |
| Cell volume | 785.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103379.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
8103379.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 {}' |
8103379.cif |
| 62140 | 2012-07-07 | cif/ Adding structures of 8103379 via cif-deposit CGI script. |
8103379.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.