Information card for entry 4510042

Structure parameters

• Formula: C34 H14 F4 N4
• Calculated formula: C34 H14 F4 N4
• SMILES: C(#N)C(C#N)=C1C(F)=C(F)C(C(F)=C1F)=C(C#N)C#N.c1cc2c3ccc4c5ccccc5ccc4c3ccc2cc1
• Title of publication: Crystal Growth, Structure, and Transport Properties of the Charge-Transfer Salt Picene/2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane
• Authors of publication: Mahns, Benjamin; Kataeva, Olga; Islamov, Daut; Hampel, Silke; Steckel, Frank; Hess, Christian; Knupfer, Martin; Büchner, Bernd; Himcinschi, Cameliu; Hahn, Torsten; Renger, Roman; Kortus, Jens
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1338
• a: 7.9197 ± 0.0001 Å
• b: 6.9998 ± 0.0001 Å
• c: 42.9408 ± 0.0008 Å
• α: 90°
• β: 91.429 ± 0.001°
• γ: 90°
• Cell volume: 2379.74 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No