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Information card for entry 4123002
Preview
| Coordinates | 4123002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H38 O8 S4 Si2 |
|---|---|
| Calculated formula | C34 H38 O8 S4 Si2 |
| SMILES | COC(=O)C1=C(SC(S1)=C(c1c(C#C[Si](C)(C)C)cc(C(=C2SC(=C(C(=O)OC)S2)C(=O)OC)C)c(c1)C#C[Si](C)(C)C)C)C(=O)OC |
| Title of publication | A Comprehensive Study of Extended Tetrathiafulvalene Cruciform Molecules for Molecular Electronics: Synthesis and Electrical Transport Measurements. |
| Authors of publication | Parker, Christian R.; Leary, Edmund; Frisenda, Riccardo; Wei, Zhongming; Jennum, Karsten S.; Glibstrup, Emil; Abrahamsen, Peter Bæch; Santella, Marco; Christensen, Mikkel A.; Della Pia, Eduardo Antonio; Li, Tao; Gonzalez, Maria Teresa; Jiang, Xingbin; Morsing, Thorbjørn J; Rubio-Bollinger, Gabino; Laursen, Bo W.; Nørgaard, Kasper; van der Zant, Herre; Agrait, Nicolas; Nielsen, Mogens Brøndsted |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141117163359006 |
| a | 20.3534 ± 0.001 Å |
| b | 8.3596 ± 0.0005 Å |
| c | 22.6457 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3853.1 ± 0.4 Å3 |
| Cell temperature | 122 ± 1 K |
| Ambient diffraction temperature | 122 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0426 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179032 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30. |
4123002.cif |
| 127701 | 2014-11-21 | cif/ Adding structures of 4123002 via cif-deposit CGI script. |
4123002.cif |
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Users of the data should acknowledge the original authors of the
structural data.