Information card for entry 1517995

Structure parameters

• Common name: Perylene2- TCNQ
• Chemical name: TCNQ (perylene)1-perylene
• Formula: C52 H28 N4
• Calculated formula: C52 H28 N4
• SMILES: N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.c1cc2c3c(c1)c1c4c(ccc1)cccc4c3ccc2.c12cccc3c1c(c1cccc4cccc2c14)ccc3
• Title of publication: Charge Transport Properties of Perylene‒TCNQ Crystals: The Effect of Stoichiometry
• Authors of publication: Vermeulen, D.; Zhu, L. Y.; Goetz, K. P.; Hu, Peng; Jiang, Hui; Day, C. S.; Jurchescu, O. D.; Coropceanu, V.; Kloc, C.; McNeil, L. E.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 42
• Pages of publication: 24688
• a: 7.1812 Å
• b: 11.08 ± 0.005 Å
• c: 11.904 ± 0.004 Å
• α: 103.81 ± 0.04°
• β: 102.91 ± 0.03°
• γ: 101.32 ± 0.01°
• Cell volume: 864.8 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for significantly intense reflections: 2.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No