Information card for entry 4510041

Structure parameters

• Formula: C22 H14
• Calculated formula: C22 H14
• SMILES: c12c(ccc3c1ccc1c3cccc1)c1c(cc2)cccc1
• 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: 8.408 ± 0.003 Å
• b: 6.082 ± 0.002 Å
• c: 13.429 ± 0.005 Å
• α: 90°
• β: 90.023 ± 0.005°
• γ: 90°
• Cell volume: 686.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No