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Information card for entry 2240677
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| Coordinates | 2240677.cif |
|---|---|
| Structure factors | 2240677.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | ({4-[(4-Bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane |
|---|---|
| Formula | C29 H37 Br Si |
| Calculated formula | C29 H37 Br Si |
| SMILES | Brc1ccc(cc1)C#Cc1c(cc(cc1CC)C#C[Si](C(C)C)(C(C)C)C(C)C)CC |
| Title of publication | Crystal structure of ({4-[(4-bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane |
| Authors of publication | Shu, Caiyun; Moxey, Graeme J.; Barlow, Adam; Morshedi, Mahbod |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o321 - o322 |
| a | 14.9043 ± 0.0002 Å |
| b | 8.50185 ± 0.00011 Å |
| c | 22.6111 ± 0.0003 Å |
| α | 90° |
| β | 108.279 ± 0.0016° |
| γ | 90° |
| Cell volume | 2720.57 ± 0.07 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240677.cif 2240677.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240677.cif 2240677.hkl |
| 136459 | 2015-05-13 | cif/ hkl/ Adding structures of 2240677 via cif-deposit CGI script. |
2240677.cif 2240677.hkl |
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Users of the data should acknowledge the original authors of the
structural data.