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Information card for entry 1543738
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| Coordinates | 1543738.cif |
|---|---|
| Structure factors | 1543738.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Butyl-5-(2-methyl-1<i>H</i>-inden-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>d</i>]silole |
|---|---|
| Chemical name | 8-Butyl-8-(2-methyl-1<i>H</i>-inden-1-yl)-8-silatricyclo[7.4.0.0^2,3^]trideca-1(13),2,4,6,9,11-hexaene |
| Formula | C26 H26 Si |
| Calculated formula | C26 H26 Si |
| SMILES | [Si]1(c2ccccc2c2ccccc12)(C1C(=Cc2ccccc12)C)CCCC |
| Title of publication | 5-Butyl-5-(2-methyl-1<i>H</i>-inden-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>d</i>]silole |
| Authors of publication | Medvedev, Michael G.; Izmer, Vyatcheslav V.; Kononovich, Dmitry S.; Uborsky, Dmitry V.; Voskoboynikov, Alexander Z. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161151 |
| a | 7.49 ± 0.002 Å |
| b | 18.968 ± 0.006 Å |
| c | 28.635 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4068 ± 2 Å3 |
| Cell temperature | 110.15 K |
| Ambient diffraction temperature | 110.15 K |
| Number of distinct elements | 3 |
| 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 | 0.1154 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.855 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543738.cif 1543738.hkl |
| 184679 | 2016-07-27 | cif/ hkl/ Adding structures of 1543738 via cif-deposit CGI script. |
1543738.cif 1543738.hkl |
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