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Information card for entry 2020979
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| Coordinates | 2020979.cif |
|---|---|
| Structure factors | 2020979.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>^2^,<i>N</i>^3^-Bis[2,6-bis(propan-2-yl)phenyl]butane-2,3-diamine |
|---|---|
| Formula | C28 H44 N2 |
| Calculated formula | C28 H44 N2 |
| Title of publication | A chiral diamine: practical implications of a three-stereoisomer cocrystallization |
| Authors of publication | Dolinar, Brian S.; Samedov, Kerim; Maloney, Andrew G. P.; West, Robert; Khrustalev, Victor N.; Guzei, Ilia A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 54 - 61 |
| a | 12.992 ± 0.005 Å |
| b | 12.399 ± 0.005 Å |
| c | 23.385 ± 0.009 Å |
| α | 90° |
| β | 92.81 ± 0.013° |
| γ | 90° |
| Cell volume | 3763 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205704 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2020979 via cif-deposit CGI script. |
2020979.cif 2020979.hkl |
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Users of the data should acknowledge the original authors of the
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