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Information card for entry 1565530
Preview
Coordinates | 1565530.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | tetramethylbenzidine tetrafluorotetracyanoquinodimethane |
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Formula | C28 H20 F4 N6 |
Calculated formula | C28 H20 F4 N6 |
SMILES | Cc1c(c(cc(c1)c1cc(C)c(c(C)c1)N)C)N.C1(F)C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N |
Title of publication | Tetramethylbenzidine–TetrafluoroTCNQ (TMB–TCNQF4): A Narrow-Gap Semiconducting Salt with Room-Temperature Relaxor Ferroelectric Behavior |
Authors of publication | Canossa, Stefano; Ferrari, Elena; Sippel, Pit; Fischer, Jonas K. H.; Pfattner, Raphael; Frison, Ruggero; Masino, Matteo; Mas-Torrent, Marta; Lunkenheimer, Peter; Rovira, Concepció; Girlando, Alberto |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2021 |
Journal volume | 125 |
Journal issue | 46 |
Pages of publication | 25816 - 25824 |
a | 6.58484 ± 0.00014 Å |
b | 22.9103 ± 0.0005 Å |
c | 8.31003 ± 0.00018 Å |
α | 90° |
β | 109.278 ± 0.002° |
γ | 90° |
Cell volume | 1183.36 ± 0.05 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 4 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0776 |
Residual factor for significantly intense reflections | 0.0571 |
Weighted residual factors for significantly intense reflections | 0.1497 |
Weighted residual factors for all reflections included in the refinement | 0.1637 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0632 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.7 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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