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Information card for entry 7016583
Preview
| Coordinates | 7016583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H80 Fe2 P4 S2 |
|---|---|
| Calculated formula | C88 H80 Fe2 P4 S2 |
| SMILES | c1(ccc(c2ccc([Fe]34567([cH]8[cH]3[cH]4[cH]5[cH]68)[P](CC[P]7(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)s2)s1)[Fe]12345([cH]6[cH]1[cH]2[cH]3[cH]46)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Making organometallic molecular wires via oxidative ligand coupling. |
| Authors of publication | Johno, Keita; Tanaka, Yuya; Koike, Takashi; Akita, Munetaka |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 32 |
| Pages of publication | 8089 - 8091 |
| a | 20.417 ± 0.002 Å |
| b | 16.518 ± 0.004 Å |
| c | 23.503 ± 0.004 Å |
| α | 90° |
| β | 113.439 ± 0.008° |
| γ | 90° |
| Cell volume | 7272 ± 2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.167 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.1842 |
| Weighted residual factors for all reflections included in the refinement | 0.2119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179869 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/65. |
7016583.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016583.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016583.cif |
| 27468 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7016583 via cif-deposit CGI script. |
7016583.cif |
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Users of the data should acknowledge the original authors of the
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