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Information card for entry 4512517
Preview
| Coordinates | 4512517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H11 N |
|---|---|
| Calculated formula | C8 H11 N |
| SMILES | c1ccc(N)c(C)c1C |
| Title of publication | New High Pressure Crystal Structures of 2,2-Dimethylbutane and 2,3-Dimethylaniline: Combined X-ray, Raman, and Theoretical Studies |
| Authors of publication | Bąk, Joanna M.; Gajda, Roman; Woźniak, Krzysztof |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 45 |
| a | 5.1685 ± 0.0004 Å |
| b | 5.5274 ± 0.0003 Å |
| c | 12.422 ± 0.004 Å |
| α | 90° |
| β | 100.871 ± 0.015° |
| γ | 90° |
| Cell volume | 348.51 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512517.cif |
| 179672 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25. |
4512517.cif |
| 130429 | 2015-02-04 | cif/ Updating files of 4512517, 4512518 Original log message: Adding full bibliography for 4512517--4512518.cif. |
4512517.cif |
| 129095 | 2014-12-30 | cif/ Adding structures of 4512517 via cif-deposit CGI script. |
4512517.cif |
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Users of the data should acknowledge the original authors of the
structural data.