Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2206363
Preview
| Coordinates | 2206363.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-2-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzimidazole |
|---|---|
| Formula | C26 H24 N4 |
| Calculated formula | C26 H24 N4 |
| SMILES | n1c2c(n(c1C(c1n[nH]c(c1)C)Cc1ccccc1)Cc1ccccc1)cccc2 |
| Title of publication | 1-Benzyl-2-[1-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenylethyl]benzimidazole |
| Authors of publication | Mehmet Akkurt; Şerife Pınar; Rachid Bouhfid; Ahmed Moussaif; El-Mokhtar Essassi; Orhan Büyükgüngör |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 8 |
| Pages of publication | o2718 - o22719 |
| a | 10.244 ± 0.005 Å |
| b | 10.601 ± 0.005 Å |
| c | 11.404 ± 0.005 Å |
| α | 64.499 ± 0.005° |
| β | 74.587 ± 0.005° |
| γ | 89.556 ± 0.005° |
| Cell volume | 1069.5 ± 0.9 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2206363.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2206363.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2206363.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2206363.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2206363.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2206363.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2206363.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.