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Information card for entry 2019659
Preview
| Coordinates | 2019659.cif |
|---|---|
| Structure factors | 2019659.hkl |
| Original IUCr paper | HTML |
| Chemical name | Triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate |
|---|---|
| Formula | C40 H30 Cl3 D O6 |
| Calculated formula | C40 H30 Cl3 D O6 |
| SMILES | ClC(Cl)(Cl)[2H].O=C(OCC)c1ccc(C#Cc2cc(cc(c2)C#Cc2ccc(cc2)C(=O)OCC)C#Cc2ccc(cc2)C(=O)OCC)cc1 |
| Title of publication | Monomolecular sheets of propeller-shaped triethyl 4,4',4''-[benzene-1,3,5-triyltris(ethyne-2,1-diyl)]tribenzoate deuterochloroform monosolvate |
| Authors of publication | Knežević, Nikola Ž.; Novaković, Sladjana B.; Bogdanović, Goran A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 937 - 940 |
| a | 8.6557 ± 0.0004 Å |
| b | 14.0058 ± 0.0007 Å |
| c | 16.4804 ± 0.0011 Å |
| α | 111.036 ± 0.001° |
| β | 99.971 ± 0.001° |
| γ | 97.835 ± 0.001° |
| Cell volume | 1793.28 ± 0.17 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019659.cif 2019659.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019659.cif 2019659.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019659.cif 2019659.hkl |
| 126185 | 2014-11-03 | cif/ Updating files of 2019659 Original log message: Adding full bibliography for 2019659.cif. |
2019659.cif 2019659.hkl |
| 122800 | 2014-09-06 | cif/ hkl/ Adding structures of 2019659 via cif-deposit CGI script. |
2019659.cif 2019659.hkl |
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Users of the data should acknowledge the original authors of the
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