Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206748
Preview
| Coordinates | 7206748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 N3 O3 |
|---|---|
| Calculated formula | C20 H17 N3 O3 |
| SMILES | O=N(=O)[O-].n1(Cc2ccccc2)c([nH+]c2ccccc12)c1ccccc1 |
| Title of publication | Nonlinear optical and ferroelectric materials based on 1-benzyl-2-phenyl-1H-benzimidazole salts |
| Authors of publication | Wang, Yong-Tao; Tang, Gui-Mei; He, Chao; Yan, Shi-Chen; Hao, Qi-Chao; Chen, Long; Long, Xi-Fa; Li, Tian-Duo; Ng, Seik Weng |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6365 |
| a | 5.707 ± 0.003 Å |
| b | 8.886 ± 0.005 Å |
| c | 9.503 ± 0.005 Å |
| α | 71.733 ± 0.005° |
| β | 79.378 ± 0.009° |
| γ | 84.199 ± 0.009° |
| Cell volume | 449.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1234 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.2049 |
| Weighted residual factors for all reflections included in the refinement | 0.2317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180398 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67. |
7206748.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 {}' |
7206748.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206748.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206748.cif |
| 30000 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206748, 7206749, 7206750 via cif-deposit CGI script. |
7206748.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.