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Information card for entry 4080497
Preview
| Coordinates | 4080497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H37 F9 Fe4 N2 O3 P S |
|---|---|
| Calculated formula | C33 H37 F9 Fe4 N2 O3 P S |
| SMILES | [Fe]12345678([Fe]9%10%11%12%13%14%15([Fe]%16%17%18%19%20%21%22([Fe]%23%24%25%26%271([C]29([CH]%10%16%23)[N+]#CC)([CH]4%18[CH]3%11%17)[c]1([cH]%24[cH]%25[cH]%26[cH]%271)C)[c]1([cH]%19[cH]%20[cH]%21[cH]%221)C)[c]1([cH]%12[cH]%13[cH]%14[cH]%151)C)[c]1([cH]5[cH]6[cH]7[cH]81)C.[P](F)(F)(F)(F)(F)[F-].S(=O)(=O)([O-])C(F)(F)F.N#CC |
| Title of publication | Lewis Acid Chemistry of a Cationic [CCH] Subunit in a Bisdisphenoidal Eight-Atom Tetrairon‒Tetracarbon Cluster |
| Authors of publication | Okazaki, Masaaki; Taniwaki, Wataru; Miyagi, Kazuki; Takano, Masato; Kaneko, Satoshi; Ozawa, Fumiyuki |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 6 |
| Pages of publication | 1951 |
| a | 10.7822 ± 0.0005 Å |
| b | 19.6848 ± 0.0012 Å |
| c | 17.2688 ± 0.0008 Å |
| α | 90° |
| β | 94.1111 ± 0.0012° |
| γ | 90° |
| Cell volume | 3655.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1146 |
| Residual factor for significantly intense reflections | 0.0941 |
| Weighted residual factors for significantly intense reflections | 0.2165 |
| Weighted residual factors for all reflections included in the refinement | 0.2344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.232 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178693 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04. |
4080497.cif |
| 85942 | 2013-05-07 | cif/ Adding structures of 4080497, 4080498, 4080499, 4080500 via cif-deposit CGI script. |
4080497.cif |
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Users of the data should acknowledge the original authors of the
structural data.