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Information card for entry 1501779
Preview
| Coordinates | 1501779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H92 B2 Fe2 S4 |
|---|---|
| Calculated formula | C82 H92 B2 Fe2 S4 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)B(c1c(sc(c1)c1sc(c2sc(C)cc2)c(c1)B([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1sc(cc1)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Synthesis and Electronic Structure of Ferrocenylborane-Modified Quaterthiophenes and Polythiophenes |
| Authors of publication | Li, Haiyan; Sundararaman, Anand; Pakkirisamy, Thilagar; Venkatasubbaiah, Krishnan; Schödel, Frauke; Jäkle, Frieder |
| Journal of publication | Macromolecules |
| Year of publication | 2011 |
| Journal volume | 44 |
| Journal issue | 1 |
| Pages of publication | 95 |
| a | 9.777 ± 0.0003 Å |
| b | 11.5826 ± 0.0004 Å |
| c | 16.0262 ± 0.0005 Å |
| α | 81.645 ± 0.002° |
| β | 75.313 ± 0.001° |
| γ | 83.325 ± 0.002° |
| Cell volume | 1730.94 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| 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. |
1501779.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501779.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501779.cif |
| 35137 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501779 via cif-deposit CGI script. |
1501779.cif |
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Users of the data should acknowledge the original authors of the
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