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Information card for entry 1507793
Preview
Coordinates | 1507793.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H36 Cl6 O8 |
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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 |
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. |
1507793.cif |
113439 | 2014-05-12 | cif/ Updating files of 1507790, 1507791, 1507792, 1507793 Original log message: Adding full bibliography for 1507790--1507793.cif. |
1507793.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507793.cif |
62280 | 2012-07-07 | cif/ Adding structures of 1507793 via cif-deposit CGI script. |
1507793.cif |
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Users of the data should acknowledge the original authors of the
structural data.