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Information card for entry 4107957
Preview
| Coordinates | 4107957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Na*2CB4*H2O*7TFA |
|---|---|
| Chemical name | Na*2CB4*H2O*7TFA |
| Formula | C58 H56 F21 N32 Na O31 |
| Calculated formula | C52 H48 F12 N32 Na O25 |
| SMILES | C(=O)(C(F)(F)F)[O-].C12C3N(C(=O)N1)CN1C4C5N(C1=O)CN1C(=O)N6CN7C(=O)NC8C7N(C(N8)=O)CN7C6C1N1CN5C(N4CN3C(N2)=O)=[O][Na]2([OH2])([OH2])([O]=C71)[O]=C1N3C4C5N1CN1C(NC6C1N(C(=O)N6)CN5C(=O)N4CN1C(=O)N4CN5C(=O)NC6C5N(C(N6)=O)CN5C4C1N(C5=[O]2)C3)=O.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-] |
| Title of publication | Cucurbit[n]uril Formation Proceeds by Step-Growth Cyclo-oligomerization |
| Authors of publication | Wei-Hao Huang; Peter Y. Zavalij; Lyle Isaacs |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 8446 - 8454 |
| a | 18.6306 ± 0.0008 Å |
| b | 18.6306 ± 0.0008 Å |
| c | 15.2173 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5281.9 ± 0.5 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 84 |
| Hermann-Mauguin space group symbol | P 42/m |
| Hall space group symbol | -P 4c |
| Residual factor for all reflections | 0.0898 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.1867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178825 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79. |
4107957.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107957.cif |
| 56284 | 2012-05-10 | cif/ Adding structures of 4107957 via cif-deposit CGI script. |
4107957.cif |
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