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Information card for entry 4113748
Preview
| Coordinates | 4113748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C30 H27 Cl3 O4 |
|---|---|
| Calculated formula | C30 H27 Cl3 O4 |
| SMILES | c1(c2cccc1Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)O)ccc3)O)ccc1)O)OC.C(Cl)(Cl)Cl |
| Title of publication | Synthesis, Structures, and Conformational Characteristics of Calixarene Monoanions and Dianions |
| Authors of publication | Tracy A. Hanna; Lihua Liu; Alfredo M. Angeles-Boza; Xiaodi Kou; C. David Gutsche; Krzysztof Ejsmont; William H. Watson; Lev N. Zakharov; Christopher D. Incarvito; Arnold L. Rheingold |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 6228 - 6238 |
| a | 14.2184 ± 0.001 Å |
| b | 11.3149 ± 0.0008 Å |
| c | 16.9918 ± 0.0012 Å |
| α | 90° |
| β | 94.405 ± 0.001° |
| γ | 90° |
| Cell volume | 2725.6 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.102 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2477 |
| Weighted residual factors for all reflections included in the refinement | 0.2633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4113748.cif |
| 178908 | 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 4/11/37. |
4113748.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113748.cif |
| 67020 | 2012-09-18 | cif/ Adding structures of 4113748 via cif-deposit CGI script. |
4113748.cif |
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Users of the data should acknowledge the original authors of the
structural data.