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Information card for entry 2017627
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| Coordinates | 2017627.cif |
|---|---|
| Structure factors | 2017627.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(trimethylsilyl)acetylene benzene solvate |
|---|---|
| Formula | C14 H24 Si2 |
| Calculated formula | C14 H24 Si2 |
| SMILES | C(#C[Si](C)(C)C)[Si](C)(C)C.c1ccccc1 |
| Title of publication | C—H···π interactions in cocrystals of bis(trimethylsilyl)acetylene and diphenylacetylene with benzene |
| Authors of publication | Meyer-Wegner, Frank; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o182 - o184 |
| a | 14.0831 ± 0.0014 Å |
| b | 10.6487 ± 0.0012 Å |
| c | 5.7225 ± 0.0006 Å |
| α | 90° |
| β | 106.739 ± 0.007° |
| γ | 90° |
| Cell volume | 821.82 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180845 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017627.cif 2017627.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017627.cif 2017627.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017627.cif 2017627.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017627.cif 2017627.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017627.cif 2017627.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017627.cif 2017627.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017627.cif |
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