Information card for entry 1565531

Structure parameters

• Chemical name: tetramethylbenzidine tetrafluorotetracyanoquinodimethane
• 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: 6.6095 ± 0.0001 Å
• b: 22.9174 ± 0.0005 Å
• c: 8.3274 ± 0.0002 Å
• α: 90°
• β: 109.247 ± 0.002°
• γ: 90°
• Cell volume: 1190.87 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0698
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No