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Information card for entry 7225330
Preview
| Coordinates | 7225330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H33 N7 O6 |
|---|---|
| Calculated formula | C27 H33 N7 O6 |
| SMILES | N(CCNCc1ccc(cc1)N(=O)=O)(CCNCc1ccc(cc1)N(=O)=O)CCNCc1ccc(cc1)N(=O)=O |
| Title of publication | Influence of the cavity dimension on encapsulation of halides within the capsular assembly and side-cleft recognition of a sulfate–water cluster assisted by polyammonium tripodal receptors |
| Authors of publication | Manna, Utsab; Nayak, Biswajit; Hoque, Md. Najbul; Das, Gopal |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 26 |
| Pages of publication | 5036 |
| a | 11.8182 ± 0.0014 Å |
| b | 12.3712 ± 0.0013 Å |
| c | 18.764 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2743.4 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.2251 |
| Residual factor for significantly intense reflections | 0.1122 |
| Weighted residual factors for significantly intense reflections | 0.2715 |
| Weighted residual factors for all reflections included in the refinement | 0.3493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.194 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7225330.cif |
| 185192 | 2016-08-07 | cif/ Updating files of 7225330, 7225331, 7225332, 7225333, 7225334, 7225335 Original log message: Adding full bibliography for 7225330--7225335.cif. |
7225330.cif |
| 183075 | 2016-05-22 | cif/ Adding structures of 7225330, 7225331, 7225332, 7225333, 7225334, 7225335 via cif-deposit CGI script. |
7225330.cif |
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Users of the data should acknowledge the original authors of the
structural data.