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Information card for entry 7040219
Preview
Coordinates | 7040219.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H24 Li4 N4 O12 S8 |
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Calculated formula | C40 H24 Li4 N4 O12 S8 |
SMILES | [Li]1234OC5=C6SSN=C6c6c(C5=[O]1[Li]([O]3([Li]135[O]2([Li]([OH2])([OH2])[O]5=C2C(O3)=C3SSN=C3c3c2cccc3)C2=C3SSN=C3c3c(C2=[O]1)cccc3)C1=C2SSN=C2c2c(C1=[O]4)cccc2)([OH2])[OH2])cccc6 |
Title of publication | A 1,2,3-dithiazolyl-o-naphthoquinone: a neutral radical with isolable cation and anion oxidation states. |
Authors of publication | Smithson, Chad S.; MacDonald, Daniel J.; Matt Letvenuk, T.; Carello, Christian E.; Jennings, Michael; Lough, Alan J.; Britten, James; Decken, Andreas; Preuss, Kathryn E. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 23 |
Pages of publication | 9608 - 9620 |
a | 15.964 ± 0.0012 Å |
b | 11.7083 ± 0.0015 Å |
c | 11.632 ± 0.002 Å |
α | 90° |
β | 101.59 ± 0.008° |
γ | 90° |
Cell volume | 2129.8 ± 0.5 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1408 |
Residual factor for significantly intense reflections | 0.076 |
Weighted residual factors for significantly intense reflections | 0.1705 |
Weighted residual factors for all reflections included in the refinement | 0.2085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
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/7040219.html
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