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Information card for entry 7056451
Preview
| Coordinates | 7056451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H44 N4 |
|---|---|
| Calculated formula | C40 H44 N4 |
| SMILES | c1c2ccc(C=NC(c3cccc(C(C)(C)N=Cc4ccc(C=NC(c5cccc(C(C)(C)N=C2)c5)(C)C)cc4)c3)(C)C)c1 |
| Title of publication | Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles and Cages |
| Authors of publication | Madhu, Suresh; Rashmi, E.; Gonnade, Rajesh G.; Sanjayan, G. J. |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| a | 8.8258 ± 0.0002 Å |
| b | 6.0141 ± 0.0002 Å |
| c | 30.3167 ± 0.0008 Å |
| α | 90° |
| β | 96.386 ± 0.001° |
| γ | 90° |
| Cell volume | 1599.2 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198882 (current) | 2017-07-21 | cif/ Adding structures of 7056451, 7056452, 7056453, 7056454, 7056455 via cif-deposit CGI script. |
7056451.cif |
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Users of the data should acknowledge the original authors of the
structural data.