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Information card for entry 4504567
Preview
| Coordinates | 4504567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 246-DMT |
|---|---|
| Chemical name | 1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,3,5,6-tetramethoxybenzene |
| Formula | C32 H38 O10 |
| Calculated formula | C32 H38 O10 |
| SMILES | c1(c(OC)c(c(c(c1OC)OC)/C=C/c1c(cc(cc1OC)OC)OC)OC)/C=C/c1c(cc(cc1OC)OC)OC |
| Title of publication | The Precarious Equilibrium between Different Types of Weak Hydrogen Bonds in Methoxy-Substituted Distyrylbenzenes: The Hybrid Network inE,E-1,4-Bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,3,5,6-tetramethoxybenzene |
| Authors of publication | Vande Velde, Christophe M. L.; Geise, Herman J.; Blockhuys, Frank |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 241 |
| a | 7.309 ± 0.002 Å |
| b | 15.18 ± 0.003 Å |
| c | 27.115 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3008.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1403 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504567.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4504567.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4504567.cif |
| 47422 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504567 via cif-deposit CGI script. |
4504567.cif |
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