Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228951
Preview
| Coordinates | 2228951.cif |
|---|---|
| Structure factors | 2228951.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(1-Ethyl-1<i>H</i>-1,3-benzimidazol-2-yl)-<i>N</i>,<i>N</i>-diphenylaniline monohydrate |
|---|---|
| Formula | C27 H25 N3 O |
| Calculated formula | C27 H25 N3 O |
| SMILES | N(c1ccccc1)(c1ccccc1)c1ccc(cc1)c1nc2ccccc2n1CC.O |
| Title of publication | 4-(1-Ethyl-1<i>H</i>-1,3-benzimidazol-2-yl)-<i>N</i>,<i>N</i>-diphenylaniline monohydrate |
| Authors of publication | Wu, Tao; Wang, Kai; Jiang, Peng; Zhu, Hong-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o417 |
| a | 12.278 ± 0.003 Å |
| b | 9.269 ± 0.0019 Å |
| c | 19.468 ± 0.004 Å |
| α | 90° |
| β | 97.81 ± 0.03° |
| γ | 90° |
| Cell volume | 2195 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1038 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1422 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228951.cif 2228951.hkl |
| 181210 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228951.cif 2228951.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228951.cif 2228951.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2228951.cif 2228951.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228951.cif 2228951.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228951.cif 2228951.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228951.cif 2228951.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228951.cif 2228951.hkl |
| 11969 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228951 via cif-deposit CGI script. |
2228951.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.