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Information card for entry 4506969
Preview
| Coordinates | 4506969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H46 N2 O3 |
|---|---|
| Calculated formula | C36 H46 N2 O3 |
| SMILES | C(=O)([C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[O-].C(C)(C)(C)[NH3+].CC(CC)O |
| Title of publication | Design and Evaluation of Salts betweenN-Trityl Amino Acid andtert-Butylamine as Inclusion Crystals of Alcohols |
| Authors of publication | Megumi, Ken; Nadiah Binti Mohd Arif, Fara; Matsumoto, Shoji; Akazome, Motohiro |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5680 |
| a | 9.192 ± 0.0005 Å |
| b | 9.7676 ± 0.0006 Å |
| c | 17.7719 ± 0.001 Å |
| α | 94.216 ± 0.002° |
| β | 90.984 ± 0.003° |
| γ | 92.364 ± 0.003° |
| Cell volume | 1589.63 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2193 |
| Weighted residual factors for all reflections included in the refinement | 0.2231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506969.cif |
| 179605 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69. |
4506969.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506969.cif |
| 71906 | 2013-01-21 | cif/ Adding structures of 4506961, 4506962, 4506963, 4506964, 4506965, 4506966, 4506967, 4506968, 4506969, 4506970 via cif-deposit CGI script. |
4506969.cif |
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Users of the data should acknowledge the original authors of the
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