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Information card for entry 1544204
Preview
| Coordinates | 1544204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H41.5 F8 N6.5 O8 S2 Zn |
|---|---|
| Calculated formula | C57 H41.5 F8 N6.5 O8 S2 Zn |
| SMILES | [Zn]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([N](N(c3[n]1cccc3)C(=O)/C=C/c1ccc(F)cc1)=C(c1ccccc1)c1ccccc1)[N](N(c1[n]2cccc1)C(=O)/C=C/c1ccc(F)cc1)=C(c1ccccc1)c1ccccc1.N#CC |
| Title of publication | Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination. |
| Authors of publication | Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 85 - 90 |
| a | 15.7265 ± 0.0003 Å |
| b | 20.4033 ± 0.0004 Å |
| c | 21.0479 ± 0.0003 Å |
| α | 82.8458 ± 0.0015° |
| β | 82.6021 ± 0.0016° |
| γ | 69.0081 ± 0.0018° |
| Cell volume | 6230.5 ± 0.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1973 |
| Weighted residual factors for all reflections included in the refinement | 0.2052 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196311 (current) | 2017-05-06 | cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif. |
1544204.cif |
| 191529 | 2017-02-04 | cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif. |
1544204.cif |
| 186770 | 2016-09-25 | cif/ Adding structures of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 via cif-deposit CGI script. |
1544204.cif |
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Users of the data should acknowledge the original authors of the
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