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Information card for entry 4113742
Preview
| Coordinates | 4113742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C45 H45 Cs O9 |
|---|---|
| Calculated formula | C45 H41 Cs O9 |
| SMILES | [Cs+].O=C(C)C.Oc1c2cccc1Cc1cccc(c1O)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c([O-])c(ccc1)C2.O.O |
| 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 | 15.693 ± 0.002 Å |
| b | 20.271 ± 0.003 Å |
| c | 24.076 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7658.9 ± 1.8 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1982 |
| Residual factor for significantly intense reflections | 0.1039 |
| Weighted residual factors for significantly intense reflections | 0.229 |
| Weighted residual factors for all reflections included in the refinement | 0.2912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
4113742.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. |
4113742.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113742.cif |
| 67014 | 2012-09-18 | cif/ Adding structures of 4113742 via cif-deposit CGI script. |
4113742.cif |
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Users of the data should acknowledge the original authors of the
structural data.