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Information card for entry 4120379
Preview
| Coordinates | 4120379.cif |
|---|---|
| Structure factors | 4120379.hkl |
| Original paper (by DOI) | HTML |
| Formula | C97 H85.5 F24 N12.5 O4 P4 |
|---|---|
| Calculated formula | C97 H85.5 F24 N12.5 O4 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 | 10.4059 ± 0.0003 Å |
| b | 11.3697 ± 0.0003 Å |
| c | 21.2021 ± 0.0005 Å |
| α | 81.1853 ± 0.0012° |
| β | 86.2716 ± 0.0013° |
| γ | 64.9951 ± 0.0011° |
| Cell volume | 2246.5 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.03 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 | 0.1454 |
| Residual factor for significantly intense reflections | 0.1051 |
| Weighted residual factors for significantly intense reflections | 0.2775 |
| Weighted residual factors for all reflections included in the refinement | 0.3111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4120379.cif 4120379.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. |
4120379.cif 4120379.hkl |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4120379.cif 4120379.hkl |
| 106041 | 2014-03-14 | cif/ hkl/ Adding structures of 4120379 via cif-deposit CGI script. |
4120379.cif 4120379.hkl |
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Users of the data should acknowledge the original authors of the
structural data.