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Information card for entry 1507793
Preview
| Coordinates | 1507793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H36 Cl6 O8 |
|---|---|
| Calculated formula | C44 H36 Cl6 O8 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O=C(OCC)c1cc(C#Cc2c3ccccc3c(c3c2cccc3)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 | 9.0194 ± 0.0007 Å |
| b | 10.271 ± 0.0012 Å |
| c | 13.3188 ± 0.0011 Å |
| α | 67.405 ± 0.005° |
| β | 73.348 ± 0.003° |
| γ | 64.216 ± 0.004° |
| Cell volume | 1015.07 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.