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Information card for entry 4085280
Preview
| Coordinates | 4085280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (μ^2^-1,3-Benzenediethynyl)-tetrakis(ethane-1,2-diylbis(diethylphosphine))-diiodo-diiron |
|---|---|
| Formula | C50 H100 Fe2 I2 P8 |
| Calculated formula | C50 H100 Fe2 I2 P8 |
| SMILES | C(#Cc1cccc(c1)C#C[Fe]12(I)([P](CC[P]1(CC)CC)(CC)CC)[P](CC[P]2(CC)CC)(CC)CC)[Fe]12([P](CC)(CC)CC[P]1(CC)CC)([P](CC[P]2(CC)CC)(CC)CC)I |
| Title of publication | Structural and Electronic Variations of sp/sp2Carbon-Based Bridges in Di- and Trinuclear Redox-Active Iron Complexes Bearing Fe(diphosphine)2X (X = I, NCS) Moieties |
| Authors of publication | Lissel, Franziska; Blacque, Olivier; Venkatesan, Koushik; Berke, Heinz |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 2 |
| Pages of publication | 408 |
| a | 16.1604 ± 0.0001 Å |
| b | 13.9634 ± 0.0001 Å |
| c | 27.1193 ± 0.0002 Å |
| α | 90° |
| β | 100.184 ± 0.001° |
| γ | 90° |
| Cell volume | 6023.17 ± 0.07 Å3 |
| Cell temperature | 183 ± 0.1 K |
| Ambient diffraction temperature | 183 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178741 (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 4/08/52. |
4085280.cif |
| 130764 | 2015-02-04 | cif/ Updating files of 4085279, 4085280, 4085281, 4085282, 4085283, 4085284, 4085285 Original log message: Adding full bibliography for 4085279--4085285.cif. |
4085280.cif |
| 129944 | 2015-01-17 | cif/ Adding structures of 4085279, 4085280, 4085281, 4085282, 4085283, 4085284, 4085285 via cif-deposit CGI script. |
4085280.cif |
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