Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227014
Preview
| Coordinates | 2227014.cif |
|---|---|
| Structure factors | 2227014.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[4-(2,6-Dimethoxyphenyl)butyl]-1,3-dimethoxybenzene |
|---|---|
| Formula | C20 H26 O4 |
| Calculated formula | C20 H26 O4 |
| SMILES | COc1cccc(c1CCCCc1c(OC)cccc1OC)OC |
| Title of publication | 2-[4-(2,6-Dimethoxyphenyl)butyl]-1,3-dimethoxybenzene |
| Authors of publication | Kane, Christopher M.; Drake, Stephen D.; Holman, K. Travis |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o1921 |
| a | 22.692 ± 0.002 Å |
| b | 5.546 ± 0.0005 Å |
| c | 13.7099 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1725.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181191 (current) | 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 2/22/70. |
2227014.cif 2227014.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2227014.cif 2227014.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227014.cif 2227014.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. | 2227014.cif 2227014.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227014.cif 2227014.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227014.cif 2227014.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227014.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.