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Information card for entry 1549343
Preview
| Coordinates | 1549343.cif |
|---|---|
| Structure factors | 1549343.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-Bis(3,5-dimethylphenyl)ethane |
|---|---|
| Formula | C18 H22 |
| Calculated formula | C18 H22 |
| SMILES | c1(cc(cc(c1)CCc1cc(cc(c1)C)C)C)C |
| Title of publication | 1,2-Bis(3,5-dimethylphenyl)ethane |
| Authors of publication | Brieger, Lukas; Unkelbach, Christian; Strohmann, Carsten |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180636 |
| a | 7.9315 ± 0.0005 Å |
| b | 8.2047 ± 0.0005 Å |
| c | 12.3474 ± 0.0008 Å |
| α | 108.513 ± 0.006° |
| β | 98.09 ± 0.005° |
| γ | 103.805 ± 0.005° |
| Cell volume | 719.18 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0777 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207574 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549343 via cif-deposit CGI script. |
1549343.cif 1549343.hkl |
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Users of the data should acknowledge the original authors of the
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