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Information card for entry 1520630
Preview
| Coordinates | 1520630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H80 F N O2 |
|---|---|
| Calculated formula | C60 H80 F N O2 |
| SMILES | Cc1ccc(C(c2ccc(cc2)C)(c2ccc(cc2)C)O)cc1.C(c1ccc(cc1)C)(c1ccc(cc1)C)(c1ccc(cc1)C)O.[F-].[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 | 13.4717 ± 0.0003 Å |
| b | 17.5643 ± 0.0004 Å |
| c | 24.8506 ± 0.0005 Å |
| α | 78.8655 ± 0.0019° |
| β | 80.5422 ± 0.0017° |
| γ | 69.645 ± 0.002° |
| Cell volume | 5379 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for all reflections | 0.1204 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9911 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1520630.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. |
1520630.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. |
1520630.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. |
1520630.cif |
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Users of the data should acknowledge the original authors of the
structural data.