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Information card for entry 4069265
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Coordinates | 4069265.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | jonmg01 |
---|---|
Chemical name | [(Cp*Ir)3(mu-S)2]+[Cp*IrCl3]2-, 2 |
Formula | C62 H91 Cl6 Ir5 S4 |
Calculated formula | C62 H91 Cl6 Ir5 S4 |
SMILES | [Ir]1234567([Ir]89%10%11%12%13([Ir]%14%15%16%171([S]28)([S]39)[c]1([c]%17([c]%16([c]%15([c]%141C)C)C)C)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[Ir]1234(Cl)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[Ir]1234(Cl)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.s1c(ccc1C)C.s1c(ccc1C)C |
Title of publication | Carbon−Sulfur Bond Cleavage of Methyl-Substituted Thiophenes with Iridium(III) |
Authors of publication | Grochowski, Matthew R.; Brennessel, William W.; Jones, William D. |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 9 |
Pages of publication | 2661 |
a | 10.9688 ± 0.0009 Å |
b | 16.3357 ± 0.0013 Å |
c | 20.4096 ± 0.0016 Å |
α | 72.21 ± 0.001° |
β | 78.404 ± 0.001° |
γ | 87.161 ± 0.001° |
Cell volume | 3410.8 ± 0.5 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0296 |
Residual factor for significantly intense reflections | 0.0234 |
Weighted residual factors for significantly intense reflections | 0.049 |
Weighted residual factors for all reflections included in the refinement | 0.0508 |
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 | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4069265.html
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Users of the data should acknowledge the original authors of the
structural data.