Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232293
Preview
| Coordinates | 2232293.cif |
|---|---|
| Structure factors | 2232293.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(4-<i>tert</i>-butylbenzyl)piperazine |
|---|---|
| Formula | C26 H38 N2 |
| Calculated formula | C26 H38 N2 |
| SMILES | CC(c1ccc(cc1)CN1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)(C)C |
| Title of publication | 1,4-Bis(4-<i>tert</i>-butylbenzyl)piperazine |
| Authors of publication | Luo, Li-Juan; Weng, Jian-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3094 |
| a | 6.162 ± 0.004 Å |
| b | 9.616 ± 0.005 Å |
| c | 10.656 ± 0.007 Å |
| α | 114.279 ± 0.019° |
| β | 92.42 ± 0.05° |
| γ | 96.5 ± 0.04° |
| Cell volume | 569.1 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/22. |
2232293.cif 2232293.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232293.cif 2232293.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232293.cif 2232293.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. | 2232293.cif 2232293.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232293.cif 2232293.hkl |
| 30948 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232293 via cif-deposit CGI script. |
2232293.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.