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Information card for entry 1507792
Preview
| Coordinates | 1507792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C41 H35 Cl3 O8 |
|---|---|
| Calculated formula | C41 H35 Cl3 O8 |
| SMILES | O=C(OCC)c1cc(C#Cc2ccc(cc2)c2ccc(cc2)C#Cc2cc(cc(c2)C(=O)OCC)C(=O)OCC)cc(c1)C(=O)OCC.C(Cl)(Cl)Cl |
| Title of publication | Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids |
| Authors of publication | Zhou, Hui; Maris, Thierry; Wuest, James D. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 24 |
| Pages of publication | 13052 |
| a | 10.2725 ± 0.0002 Å |
| b | 15.2009 ± 0.0003 Å |
| c | 23.731 ± 0.0004 Å |
| α | 90° |
| β | 95.896 ± 0.001° |
| γ | 90° |
| Cell volume | 3686.02 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507792.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507792.cif |
| 113439 | 2014-05-12 | cif/ Updating files of 1507790, 1507791, 1507792, 1507793 Original log message: Adding full bibliography for 1507790--1507793.cif. |
1507792.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507792.cif |
| 62279 | 2012-07-07 | cif/ Adding structures of 1507792 via cif-deposit CGI script. |
1507792.cif |
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Users of the data should acknowledge the original authors of the
structural data.