Information card for entry 4512286

Structure parameters

• Common name: P3T1
• Chemical name: Tetracyanoquinodimethane(perylene)2-perylene
• Formula: C72 H40 N4
• Calculated formula: C72 H40 N4
• SMILES: c1cc2c3c(c1)c1c4c(ccc1)cccc4c3ccc2.C(#N)C(=C1C=CC(=C(C#N)C#N)C=C1)C#N.c1ccc2c3c1cccc3c1cccc3c1c2ccc3.c1cc2c3c(c1)c1c4c(c3ccc2)cccc4ccc1
• Title of publication: Solvent-Dependent Stoichiometry in Perylene–7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound Single Crystals
• Authors of publication: Hu, Peng; Ma, Lin; Tan, Ke Jie; Jiang, Hui; Wei, Fengxia; Yu, Chuhuan; Goetz, Katelyn P.; Jurchescu, Oana D.; McNeil, L. E.; Gurzadyan, Gagik G.; Kloc, Christian
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6376
• a: 10.411 ± 0.003 Å
• b: 10.862 ± 0.001 Å
• c: 12.574 ± 0.002 Å
• α: 66.456 ± 0.001°
• β: 66.295 ± 0.003°
• γ: 89.225 ± 0.004°
• Cell volume: 1175.1 ± 0.4 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: 0.0795
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for significantly intense reflections: 2.63
• Goodness-of-fit parameter for all reflections included in the refinement: 2.52
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No