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Information card for entry 7221901
Preview
| Coordinates | 7221901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H45 N9 |
|---|---|
| Calculated formula | C51 H45 N9 |
| SMILES | n1(Cc2c(c(c(c(c2CC)Cn2c3ccccc3nc2c2ncccc2)CC)Cn2c3ccccc3nc2c2ncccc2)CC)c2ccccc2nc1c1ncccc1 |
| Title of publication | Steric group enforced aromatic cyclic trimer conformer in tripodal molecules |
| Authors of publication | Shankar, Deval sathiyashivan; Shankar, Bhaskaran; Rajakannu, Palanisamy; Vishnoi, Pratap; Masram, Dhanraj T.; Malaichamy, Sathiyendiran |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 11.0412 ± 0.0008 Å |
| b | 14.3405 ± 0.0014 Å |
| c | 16.4975 ± 0.0018 Å |
| α | 108.993 ± 0.009° |
| β | 107.036 ± 0.008° |
| γ | 99.777 ± 0.007° |
| Cell volume | 2257.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1378 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221901.cif |
| 153719 | 2015-08-27 | cif/ Adding structures of 7221900, 7221901, 7221902 via cif-deposit CGI script. |
7221901.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.