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Information card for entry 4069681
Preview
| Coordinates | 4069681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H84 F12 Fe2 P6 |
|---|---|
| Calculated formula | C86 H84 F12 Fe2 P6 |
| SMILES | [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc(C#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)c2c1cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Electronic and Magnetic Couplings in Free and π-Coordinated 1,4-Diethynylnaphthalene-Bridged [Cp*(dppe)Fe]n+(n= 0, 1) Units |
| Authors of publication | Tanaka, Yuya; Shaw-Taberlet, Jennifer A.; Justaud, Frédéric; Cador, Olivier; Roisnel, Thierry; Akita, Munetaka; Hamon, Jean-René; Lapinte, Claude |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 16 |
| Pages of publication | 4656 |
| a | 12.3994 ± 0.0004 Å |
| b | 21.8906 ± 0.0008 Å |
| c | 16.1491 ± 0.0006 Å |
| α | 90° |
| β | 94.569 ± 0.001° |
| γ | 90° |
| Cell volume | 4369.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178585 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96. |
4069681.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069681.cif |
| 40386 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069681 via cif-deposit CGI script. |
4069681.cif |
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