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Information card for entry 1520629
Preview
| Coordinates | 1520629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H68 F N O2 |
|---|---|
| Calculated formula | C54 H68 F N O2 |
| SMILES | [F-].OC(c1ccccc1)(c1ccccc1)c1ccccc1.OC(c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Coordination diversity in hydrogen-bonded homoleptic fluoride‒alcohol complexes modulates reactivity |
| Authors of publication | Engle, Keary M.; Pfeifer, Lukas; Pidgeon, George W.; Giuffredi, Guy T.; Thompson, Amber L.; Paton, Robert S.; Brown, John M.; Gouverneur, Véronique |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 5293 |
| a | 11.2887 ± 0.0001 Å |
| b | 17.6025 ± 0.0001 Å |
| c | 24.966 ± 0.0002 Å |
| α | 90° |
| β | 98.4318 ± 0.0007° |
| γ | 90° |
| Cell volume | 4907.35 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections | 0.1454 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9822 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520629.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520629.cif |
| 171003 | 2015-12-09 | cif/ Updating files of 1520618, 1520619, 1520620, 1520621, 1520622, 1520623, 1520624, 1520625, 1520626, 1520627, 1520628, 1520629, 1520630, 1520631 Original log message: Adding full bibliography for 1520618--1520631.cif. |
1520629.cif |
| 139492 | 2015-06-23 | cif/ Adding structures of 1520618, 1520619, 1520620, 1520621, 1520622, 1520623, 1520624, 1520625, 1520626, 1520627, 1520628, 1520629, 1520630, 1520631 via cif-deposit CGI script. |
1520629.cif |
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Users of the data should acknowledge the original authors of the
structural data.