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Information card for entry 4112797
Preview
| Coordinates | 4112797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cluster[7](PF6)2 |
|---|---|
| Formula | C34 H37.5 F12 Fe4 N1.5 P2 |
| Calculated formula | C34 H34.5 F12 Fe4 N1.5 P2 |
| 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+]1ccccc1)([CH]3%17[CH]4%11%18)[c]1([cH]%27[cH]%26[cH]%25[c@H]%241)C)[c]1([cH]%22[cH]%21[cH]%20[cH]%191)C)[c]1([cH]%15[cH]%14[cH]%13[cH]%121)C)[c]1(C)[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N |
| Title of publication | Stepwise Bromination of Two Acetylene Molecules on a Butterfly-Type Tetrairon Core and Reactivity of the Resulting Bromoacetylene Fragment toward Nucleophiles |
| Authors of publication | Masato Takano; Masaaki Okazaki; Hiromi Tobita |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 9190 - 9191 |
| a | 12.1054 ± 0.0006 Å |
| b | 14.1386 ± 0.0007 Å |
| c | 21.071 ± 0.0011 Å |
| α | 90° |
| β | 92.868 ± 0.003° |
| γ | 90° |
| Cell volume | 3601.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4112797.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112797.cif |
| 65212 | 2012-09-05 | cif/ Adding structures of 4112797 via cif-deposit CGI script. |
4112797.cif |
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Users of the data should acknowledge the original authors of the
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