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Information card for entry 4001484
Preview
Coordinates | 4001484.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H22 Cr I4 N6 S16 |
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Calculated formula | C38 H22 Cr I4 N6 S16 |
SMILES | IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.S=C=N[Cr]([n]1ccc2c(c1)cccc2)([n]1ccc2c(c1)cccc2)(N=C=S)(N=C=S)N=C=S |
Title of publication | Iodine Substituted Tetrathiafulvalene Radical Cation Salts with [M(isoq)2(NCS)4]-Anions where M = CrIII, GaIII: Role of I···S and S···S Contacts on Structural and Magnetic Properties |
Authors of publication | Hervé, Katel; Cador, Olivier; Golhen, Stéphane; Costuas, Karine; Halet, Jean-François; Shirahata, Takashi; Muto, Tsuyoshi; Imakubo, Tatsuro; Miyazaki, Akira; Ouahab, Lahcène |
Journal of publication | Chemistry of Materials |
Year of publication | 2006 |
Journal volume | 18 |
Journal issue | 3 |
Pages of publication | 790 |
a | 9.8645 ± 0.0006 Å |
b | 10.3255 ± 0.0008 Å |
c | 13.7712 ± 0.0008 Å |
α | 87.905 ± 0.005° |
β | 75.981 ± 0.005° |
γ | 80.712 ± 0.002° |
Cell volume | 1343.05 ± 0.16 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0722 |
Residual factor for significantly intense reflections | 0.0438 |
Weighted residual factors for significantly intense reflections | 0.0921 |
Weighted residual factors for all reflections included in the refinement | 0.1054 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
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/4001484.html
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Users of the data should acknowledge the original authors of the
structural data.