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Information card for entry 4509682
Preview
Coordinates | 4509682.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15.5 H12.5 Br4 Cl Cu N0.5 O S4 |
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Calculated formula | C15.5 H12.5 Br4 Cl Cu N0.5 O S4 |
SMILES | [Cu](Br)(Br)([Br-])[Br-].C1=CSC(=C2SC(=CS2)c2ccc(cc2)C(=O)C)S1.CC#N.C(Cl)Cl |
Title of publication | Synthesis and Characterization of Monosubstituted TTF and Its Solvent Dependent Mono- and Dication Charge-Transfer Salts |
Authors of publication | Wang, Yu; Cui, Shuxin; Li, Bo; Zhang, Jingping; Zhang, Yan |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 9 |
Pages of publication | 3855 |
a | 14.8704 ± 0.0009 Å |
b | 15.4414 ± 0.0009 Å |
c | 41.659 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 9565.7 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 8 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1023 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.0932 |
Weighted residual factors for all reflections included in the refinement | 0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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