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Information card for entry 7242782
Preview
| Coordinates | 7242782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H27 N5 O2 |
|---|---|
| Calculated formula | C25 H27 N5 O2 |
| SMILES | O=C1NC2(NC(=O)N(C2(N1CC)c1ccccc1)CC)c1ccccc1.n1ccccc1 |
| Title of publication | Self-organization of 1,6-dialkyl-3a,6a-diphenylglycolurils in the crystalline state |
| Authors of publication | Karnoukhova, Valentina A.; Baranov, Vladimir V.; Vologzhanina, Anna V.; Kravchenko, Angelina N.; Fedyanin, Ivan V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 24 |
| Pages of publication | 4312 - 4319 |
| a | 13.2527 ± 0.0011 Å |
| b | 13.5955 ± 0.0011 Å |
| c | 14.5032 ± 0.0012 Å |
| α | 112.5 ± 0.0017° |
| β | 98.1336 ± 0.0017° |
| γ | 104.91 ± 0.0018° |
| Cell volume | 2247.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267105 (current) | 2021-07-05 | cif/ Updating files of 7242772, 7242773, 7242774, 7242775, 7242776, 7242777, 7242778, 7242779, 7242780, 7242781, 7242782, 7242783, 7242784, 7242785, 7242786, 7242787 Original log message: Adding full bibliography for 7242772--7242787.cif. |
7242782.cif |
| 265049 | 2021-05-08 | cif/ Adding structures of 7242772, 7242773, 7242774, 7242775, 7242776, 7242777, 7242778, 7242779, 7242780, 7242781, 7242782, 7242783, 7242784, 7242785, 7242786, 7242787 via cif-deposit CGI script. |
7242782.cif |
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Users of the data should acknowledge the original authors of the
structural data.