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Information card for entry 4080639
Preview
| Coordinates | 4080639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H32 Si |
|---|---|
| Calculated formula | C48 H32 Si |
| SMILES | [Si]12(c3c(cc(cc3c3ccccc3)c3ccccc3)c3c1cccc3)c1c(cc(cc1c1ccccc1)c1ccccc1)c1c2cccc1 |
| Title of publication | Synthesis and Photophysical Properties of Asymmetric Substituted Silafluorenes |
| Authors of publication | Pusztai, Erika; Toulokhonova, Irina S.; Temple, Nicole; Albright, Haley; Zakai, Uzma I.; Guo, Song; Guzei, Ilia A.; Hu, Rongrong; West, Robert |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 9 |
| Pages of publication | 2529 |
| a | 9.6128 ± 0.0013 Å |
| b | 10.4695 ± 0.001 Å |
| c | 17.023 ± 0.0015 Å |
| α | 99.632 ± 0.007° |
| β | 91.463 ± 0.01° |
| γ | 93.566 ± 0.005° |
| Cell volume | 1684.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4080639.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4080639.cif |
| 87248 | 2013-07-14 | cif/ Adding structures of 4080639 via cif-deposit CGI script. |
4080639.cif |
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Users of the data should acknowledge the original authors of the
structural data.