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Information card for entry 7056453
Preview
| Coordinates | 7056453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H60 N4 |
|---|---|
| Calculated formula | C64 H60 N4 |
| SMILES | c12ccc(cc1)C(C)(C)c1cccc(c1)C(C)(C)c1ccc(N=Cc3ccc(cc3)C=Nc3ccc(cc3)C(C)(C)c3cccc(c3)C(C)(C)c3ccc(N=Cc4ccc(cc4)C=N2)cc3)cc1 |
| 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 | 16.151 ± 0.0004 Å |
| b | 17.5803 ± 0.0005 Å |
| c | 8.6794 ± 0.0002 Å |
| α | 90° |
| β | 96.025 ± 0.002° |
| γ | 90° |
| Cell volume | 2450.81 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1032 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
7056453.cif |
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Users of the data should acknowledge the original authors of the
structural data.