Information card for entry 4512285

Structure parameters

• Formula: C32 H16 N4
• Calculated formula: C32 H16 N4
• SMILES: C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c1c2c3c(ccc2)c2cccc4c2c(ccc4)c3cc1
• 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: 7.3116 ± 0.0019 Å
• b: 10.858 ± 0.003 Å
• c: 14.5 ± 0.004 Å
• α: 90°
• β: 90.276 ± 0.005°
• γ: 90°
• Cell volume: 1151.1 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for significantly intense reflections: 2.51
• Goodness-of-fit parameter for all reflections included in the refinement: 2.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No