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Information card for entry 4038494
Preview
| Coordinates | 4038494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H30 N4 O6 |
|---|---|
| Calculated formula | C36 H30 N4 O6 |
| SMILES | O(CC#C)Cc1c(Oc2c(nc(c(C#N)n2)C#N)Oc2c(COCC#C)cc(C)cc2COCC#C)c(cc(c1)C)COCC#C |
| Title of publication | Multivalent Allyl-Substituted Macrocycles as Non-Aggregating Building Blocks. |
| Authors of publication | Husain, Ali; Ganesan, Asaithampi; Ghazal, Basma; Makhseed, Saad |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 12.8709 ± 0.0004 Å |
| b | 15.6947 ± 0.0004 Å |
| c | 16.5272 ± 0.0005 Å |
| α | 90° |
| β | 92.507 ± 0.002° |
| γ | 90° |
| Cell volume | 3335.38 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1505 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1979 |
| Weighted residual factors for all reflections included in the refinement | 0.2596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253113 (current) | 2020-06-12 | cif/ Adding structures of 4038494 via cif-deposit CGI script. |
4038494.cif |
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Users of the data should acknowledge the original authors of the
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