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Information card for entry 7029370
Preview
Coordinates | 7029370.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H6 I2 S4 |
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Calculated formula | C9 H6 I2 S4 |
SMILES | IC1=C(I)SC(S1)=C1SC2=C(S1)CCC2 |
Title of publication | Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions. |
Authors of publication | Shin, Kyoung-Soon; Jeannin, Olivier; Brezgunova, Mariya; Dahaoui, Slimane; Aubert, Emmanuel; Espinosa, Enrique; Auban-Senzier, Pascale; Swietlik, Roman; FrÄ…ckowiak, Arkadiusz; Fourmigué, Marc |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 14 |
Pages of publication | 5280 - 5291 |
a | 7.1693 ± 0.0014 Å |
b | 9.5474 ± 0.0019 Å |
c | 19.925 ± 0.004 Å |
α | 90° |
β | 96.41 ± 0.03° |
γ | 90° |
Cell volume | 1355.3 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0434 |
Residual factor for significantly intense reflections | 0.0314 |
Weighted residual factors for significantly intense reflections | 0.0653 |
Weighted residual factors for all reflections included in the refinement | 0.0702 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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