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Information card for entry 4120380
Preview
| Coordinates | 4120380.cif |
|---|---|
| Structure factors | 4120380.hkl |
| Original paper (by DOI) | HTML |
| Formula | C98 H78 Cl6 F24 N8 P4 |
|---|---|
| Calculated formula | C98 H78 Cl6 F24 N8 P4 |
| SMILES | C1[n+]2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cc[n+](cc2)Cc2ccc(C[n+]3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3cc[n+](cc3)Cc3ccc1cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.c1(c(cc(cc1)Cl)Cl)Cl.c1ccc2c(c1)cc1cc3ccccc3cc1c2.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.c1(c(cc(cc1)Cl)Cl)Cl.C(#N)C |
| Title of publication | Ex2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor |
| Authors of publication | Michal Juríček; Jonathan C. Barnes; Edward J. Dale; Wei-Guang Liu; Nathan L. Strutt; Carson J. Bruns; Nicolaas A. Vermeulen; Kala C. Ghooray; Amy A. Sarjeant; Charlotte L. Stern; Youssry Y. Botros; William A. Goddard; J. Fraser Stoddart |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 12736 - 12746 |
| a | 10.7789 ± 0.0003 Å |
| b | 11.107 ± 0.0003 Å |
| c | 21.1327 ± 0.0005 Å |
| α | 81.978 ± 0.001° |
| β | 88.551 ± 0.001° |
| γ | 67.138 ± 0.001° |
| Cell volume | 2307.31 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181930 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120380.cif 4120380.hkl |
| 180708 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4120380.cif 4120380.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4120380.cif 4120380.hkl |
| 178980 | 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 4/12/03. |
4120380.cif 4120380.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120380.cif 4120380.hkl |
| 106042 | 2014-03-14 | cif/ Adding structures of 4120380 via cif-deposit CGI script. |
4120380.cif |
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Users of the data should acknowledge the original authors of the
structural data.