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Information card for entry 4115703
Preview
| Coordinates | 4115703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 1 |
|---|---|
| Formula | C44 H54 Si2 |
| Calculated formula | C44 H54 Si2 |
| Title of publication | Functionalized Pentacene: Improved Electronic Properties from Control of Solid-State Order |
| Authors of publication | John E. Anthony; James S. Brooks; David L. Eaton; Sean R. Parkin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 9482 - 9483 |
| a | 7.565 ± 0.0015 Å |
| b | 7.75 ± 0.0015 Å |
| c | 16.835 ± 0.003 Å |
| α | 89.15 ± 0.03° |
| β | 78.42 ± 0.03° |
| γ | 83.63 ± 0.03° |
| Cell volume | 960.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115703.cif |
| 178928 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/57. |
4115703.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115703.cif |
| 69425 | 2012-12-14 | cif/ Adding structures of 4115703 via cif-deposit CGI script. |
4115703.cif |
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Users of the data should acknowledge the original authors of the
structural data.