Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4120381
Preview
| Coordinates | 4120381.cif |
|---|---|
| Structure factors | 4120381.hkl |
| Original paper (by DOI) | HTML |
| Formula | C112 H116 F24 N12 O10 P4 |
|---|---|
| Calculated formula | C112 H116 F24 N12 O10 P4 |
| 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 | 10.8213 ± 0.0003 Å |
| b | 13.5278 ± 0.0003 Å |
| c | 21.903 ± 0.0006 Å |
| α | 88.5705 ± 0.0013° |
| β | 86.4287 ± 0.0012° |
| γ | 72.7606 ± 0.0011° |
| Cell volume | 3056.28 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1563 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4120381.cif 4120381.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. |
4120381.cif 4120381.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. |
4120381.cif 4120381.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. |
4120381.cif 4120381.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120381.cif 4120381.hkl |
| 106043 | 2014-03-14 | cif/ Adding structures of 4120381 via cif-deposit CGI script. |
4120381.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.