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Information card for entry 4115710
Preview
| Coordinates | 4115710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H73 Cl2 N9 O3 |
|---|---|
| Calculated formula | C57 H73 Cl2 N9 O3 |
| SMILES | [nH]1c2ccc1C(c1[nH]c(cc1)C(c1[nH]c(cc1)C1c3[nH]c(cc3)C(c3[nH]c(cc3)C(c3[nH]c(cc3)C2c2[nH]c(cc2)C(c2[nH]c(cc2)C(c2[nH]c1cc2)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C.ClCCl.O.O.O |
| Title of publication | First Cryptand-Like Calixpyrrole: Synthesis, X-ray Structure, and Anion Binding Properties of a Bicyclic[3,3,3]nonapyrrole |
| Authors of publication | Christophe Bucher; Rebecca S. Zimmerman; Vincent Lynch; Jonathan L. Sessler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2001 |
| Journal volume | 123 |
| Pages of publication | 9716 - 9717 |
| a | 12.0515 ± 0.0006 Å |
| b | 22.1214 ± 0.0013 Å |
| c | 20.1491 ± 0.0009 Å |
| α | 90° |
| β | 94.062 ± 0.003° |
| γ | 90° |
| Cell volume | 5358.2 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2458 |
| Residual factor for significantly intense reflections | 0.1187 |
| Weighted residual factors for significantly intense reflections | 0.1778 |
| Weighted residual factors for all reflections included in the refinement | 0.2061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.209 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4115710.cif |
| 178928 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/57. |
4115710.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115710.cif |
| 69432 | 2012-12-14 | cif/ Adding structures of 4115710 via cif-deposit CGI script. |
4115710.cif |
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