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Information card for entry 8000411
Preview
Coordinates | 8000411.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H20 Cl4 N4 O2 S4 |
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Calculated formula | C40 H20 Cl4 N4 O2 S4 |
SMILES | S1C(SC=C1)=C1SC=CS1.O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl.n1cnc2ccc3cccc4ccc1c2c34.n1cnc2ccc3cccc4ccc1c2c34 |
Title of publication | Incorporating Spacer Molecules into the Tetrathiafulvalene-p-Chloranil Charge-Transfer Framework: Modulating the Neutral-Ionic Phase Transition. |
Authors of publication | Takahashi, Yukihiro; Takehisa, Mika; Tanaka, Eri; Harada, Jun; Kumai, Reiji; Inabe, Tamotsu |
Journal of publication | The journal of physical chemistry letters |
Year of publication | 2020 |
Pages of publication | 1336 |
a | 7.531 ± 0.0004 Å |
b | 15.22 ± 0.0008 Å |
c | 30.7947 ± 0.0016 Å |
α | 80.415 ± 0.001° |
β | 89.44 ± 0.001° |
γ | 88.111 ± 0.001° |
Cell volume | 3478.5 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0416 |
Residual factor for significantly intense reflections | 0.0355 |
Weighted residual factors for significantly intense reflections | 0.0934 |
Weighted residual factors for all reflections included in the refinement | 0.0971 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
247871 (current) | 2020-02-05 | cif/ Adding structures of 8000404, 8000405, 8000406, 8000407, 8000408, 8000409, 8000410, 8000411, 8000412, 8000413, 8000414 via cif-deposit CGI script. |
8000411.cif |
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Users of the data should acknowledge the original authors of the
structural data.