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Information card for entry 2240459
Preview
Coordinates | 2240459.cif |
---|---|
Structure factors | 2240459.hkl |
Original IUCr paper | HTML |
Chemical name | Trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III) acetonitrile disolvate |
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Formula | C29 H25 Cl3 Fe Ir N5 |
Calculated formula | C29 H25 Cl3 Fe Ir N5 |
SMILES | [Ir]12(Cl)(Cl)(Cl)[n]3c(c4[n]2cccc4)cc([c]24[Fe]56789%10%11([cH]2[cH]6[cH]7[cH]45)[cH]2[cH]9[cH]%11[cH]8[cH]%102)cc3c2[n]1cccc2.N#CC.N#CC |
Title of publication | Crystal structure of trichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')iridium(III) acetonitrile disolvate |
Authors of publication | Davaasuren, Bambar; Padhy, Harihara; Rothenberger, Alexander |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 3 |
Pages of publication | m69 - m70 |
a | 11.557 ± 0.005 Å |
b | 21.663 ± 0.005 Å |
c | 11.579 ± 0.005 Å |
α | 90° |
β | 105.974 ± 0.005° |
γ | 90° |
Cell volume | 2787 ± 1.8 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0666 |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for significantly intense reflections | 0.0661 |
Weighted residual factors for all reflections included in the refinement | 0.0758 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240459.html
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