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Information card for entry 2017735
Preview
| Coordinates | 2017735.cif |
|---|---|
| Structure factors | 2017735.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,15-bis[(4-butyl-2,3,5,6-tetrafluorophenyl)ethynyl]-10,20-dipropylporphyrin |
|---|---|
| Formula | C50 H42 F8 N4 |
| Calculated formula | C50 H42 F8 N4 |
| SMILES | c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)C#Cc1c(F)c(F)c(c(F)c1F)CCCC)[nH]4)CCC)C#Cc1c(F)c(F)c(c(F)c1F)CCCC)[nH]3)CCC |
| Title of publication | Intermolecular π-stacking and F···F interactions of fluorine-substituted <i>meso</i>-alkynylporphyrin |
| Authors of publication | Marushima, Yuta; Uchiumi, Yuri; Ogu, Kenichi; Hori, Akiko |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o406 - o409 |
| a | 4.7936 ± 0.0008 Å |
| b | 23.483 ± 0.004 Å |
| c | 17.628 ± 0.003 Å |
| α | 90° |
| β | 91.824 ± 0.002° |
| γ | 90° |
| Cell volume | 1983.3 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0808 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 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 2/01/77. |
2017735.cif 2017735.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. |
2017735.cif 2017735.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017735.cif 2017735.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017735.cif 2017735.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017735.cif 2017735.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017735.cif 2017735.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017735.cif |
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Users of the data should acknowledge the original authors of the
structural data.