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Information card for entry 2240854
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| Coordinates | 2240854.cif |
|---|---|
| Structure factors | 2240854.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Diethynylbiphenyl |
|---|---|
| Formula | C16 H10 |
| Calculated formula | C16 H10 |
| SMILES | C#Cc1ccc(cc1)c1ccc(cc1)C#C |
| Title of publication | Crystal structure of 4,4'-diethynylbiphenyl |
| Authors of publication | Tagg, Tei; McAdam, C. John; Robinson, Brian H.; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 816 - 820 |
| a | 23.4263 ± 0.0005 Å |
| b | 21.1181 ± 0.0005 Å |
| c | 9.2989 ± 0.0002 Å |
| α | 90° |
| β | 100.731 ± 0.001° |
| γ | 90° |
| Cell volume | 4519.89 ± 0.17 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240854.cif 2240854.hkl |
| 139448 | 2015-06-20 | cif/ hkl/ Adding structures of 2240854 via cif-deposit CGI script. |
2240854.cif 2240854.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.