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Information card for entry 1507791
Preview
| Coordinates | 1507791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 O8 |
|---|---|
| Calculated formula | C34 H30 O8 |
| SMILES | O=C(OCC)c1cc(C#Cc2ccc(cc2)C#Cc2cc(cc(c2)C(=O)OCC)C(=O)OCC)cc(c1)C(=O)OCC |
| 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 | 9.0092 ± 0.0002 Å |
| b | 9.5914 ± 0.0002 Å |
| c | 10.1026 ± 0.0001 Å |
| α | 70.319 ± 0.002° |
| β | 66.113 ± 0.001° |
| γ | 65.792 ± 0.001° |
| Cell volume | 712.59 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1507791.cif |
| 113439 | 2014-05-12 | cif/ Updating files of 1507790, 1507791, 1507792, 1507793 Original log message: Adding full bibliography for 1507790--1507793.cif. |
1507791.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507791.cif |
| 62278 | 2012-07-07 | cif/ Adding structures of 1507791 via cif-deposit CGI script. |
1507791.cif |
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Users of the data should acknowledge the original authors of the
structural data.