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Information card for entry 4120488
Preview
| Coordinates | 4120488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H25 N3 O2 |
|---|---|
| Calculated formula | C20 H25 N3 O2 |
| SMILES | O(C(=O)c1[nH]c(c(c1CC)C)C(c1[nH]ccc1)(c1[nH]ccc1)C)CC |
| Title of publication | Anion Binding Modes in meso-Substituted Hexapyrrolic Calix[4]pyrrole Isomers. |
| Authors of publication | Chang, Kai-Chi; Minami, Tsuyoshi; Koutnik, Petr; Savechenkov, Pavel Y.; Liu, Yuanli; Anzenbacher, Jr, Pavel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 4 |
| Pages of publication | 1520 - 1525 |
| a | 32.6975 ± 0.0007 Å |
| b | 10.0081 ± 0.0003 Å |
| c | 24.9344 ± 0.0008 Å |
| α | 90° |
| β | 114.622 ± 0.002° |
| γ | 90° |
| Cell volume | 7417.6 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1219 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120488.cif |
| 178981 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04. |
4120488.cif |
| 106520 | 2014-03-15 | cif/ Adding structures of 4120488 via cif-deposit CGI script. |
4120488.cif |
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Users of the data should acknowledge the original authors of the
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