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Information card for entry 7121412
Preview
| Coordinates | 7121412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H48 N6 |
|---|---|
| Calculated formula | C42 H48 N6 |
| Title of publication | A thermo-responsive structural switch and colossal anisotropic thermal expansion in a chiral organic solid. |
| Authors of publication | Janiak, Agnieszka; Esterhuysen, Catharine; Barbour, Leonard J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 30 |
| Pages of publication | 3727 - 3730 |
| a | 32.4316 ± 0.0017 Å |
| b | 5.187 ± 0.0003 Å |
| c | 22.848 ± 0.0012 Å |
| α | 90° |
| β | 104.905 ± 0.004° |
| γ | 90° |
| Cell volume | 3714.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121412.cif |
| 228418 | 2019-11-17 | cif/ Updating files of 7121409, 7121410, 7121411, 7121412, 7121413 Original log message: Adding full bibliography for 7121409--7121413.cif. |
7121412.cif |
| 207042 | 2018-03-22 | cif/ Adding structures of 7121409, 7121410, 7121411, 7121412, 7121413 via cif-deposit CGI script. |
7121412.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.