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Information card for entry 4065566
Preview
Coordinates | 4065566.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C96 H96 F12 Fe4 P6 |
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Calculated formula | C96 H96 F6 Fe4 P5 |
SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C=C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)C=C=[Fe]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | 1′,1′′′-Bis(ethynyl)biferrocenyl-Bridged Fe(dppe)Cp* Units: Synthesis, Solid-State Structures, and Electronic Couplings§ |
Authors of publication | Lohan, Manja; Justaud, Frédéric; Roisnel, Thierry; Ecorchard, Petra; Lang, Heinrich; Lapinte, Claude |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 21 |
Pages of publication | 4804 |
a | 35.8439 ± 0.0012 Å |
b | 14.0561 ± 0.0005 Å |
c | 18.9557 ± 0.0007 Å |
α | 90° |
β | 99.404 ± 0.002° |
γ | 90° |
Cell volume | 9422 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0528 |
Residual factor for significantly intense reflections | 0.0406 |
Weighted residual factors for significantly intense reflections | 0.1237 |
Weighted residual factors for all reflections included in the refinement | 0.1292 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4065566.html
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