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Information card for entry 7029374
Preview
Coordinates | 7029374.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H14 Cl I2 O4 S8 |
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Calculated formula | C18 H14 Cl I2 O4 S8 |
SMILES | IC1=CSC(S1)=C1SC2=C(S1)CCC2.IC1=CSC(S1)=C1SC2=C(S1)CCC2.Cl(=O)(=O)(=O)[O-] |
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 | 6.5088 ± 0.0001 Å |
b | 7.5585 ± 0.0001 Å |
c | 26.8252 ± 0.0003 Å |
α | 92.12 ± 0.001° |
β | 92.834 ± 0.001° |
γ | 106.558 ± 0.001° |
Cell volume | 1261.64 ± 0.03 Å3 |
Cell temperature | 99.8 ± 0.6 K |
Ambient diffraction temperature | 99.8 ± 0.6 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 | 0.0311 |
Residual factor for significantly intense reflections | 0.0311 |
Weighted residual factors for significantly intense reflections | 0.0234 |
Weighted residual factors for all reflections included in the refinement | 0.0234 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.522 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7029374.html
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Users of the data should acknowledge the original authors of the
structural data.