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Information card for entry 7121727
Preview
| Coordinates | 7121727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dihexylamine |
|---|---|
| Chemical name | dihexylamine |
| Formula | C12 H27 N |
| Calculated formula | C12 H27 N |
| Title of publication | The simplest supramolecular helix. |
| Authors of publication | Hanke, Felix; Pugh, Chloe J.; Kay, Ellis F.; Taylor, Joshua B.; Todd, Stephen M.; Robertson, Craig M.; Slater, Benjamin J.; Steiner, Alexander |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 47 |
| Pages of publication | 6012 - 6015 |
| a | 4.856 ± 0.004 Å |
| b | 7.056 ± 0.006 Å |
| c | 36.24 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1241.7 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.1049 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7121727.cif |
| 228328 | 2019-11-17 | cif/ Updating files of 7121726, 7121727, 7121728, 7121729, 7121730, 7121731, 7121732, 7121733, 7121734, 7121735, 7121736 Original log message: Adding full bibliography for 7121726--7121736.cif. |
7121727.cif |
| 207951 | 2018-05-24 | cif/ Adding structures of 7121726, 7121727, 7121728, 7121729, 7121730, 7121731, 7121732, 7121733, 7121734, 7121735, 7121736 via cif-deposit CGI script. |
7121727.cif |
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Users of the data should acknowledge the original authors of the
structural data.