Information card for entry 7213760

Structure parameters

• Chemical name: Pyrene-perylene-7,7,8,8-tetracyanoquinodimethane complex
• Formula: C48 H26 N4
• Calculated formula: C48 H26 N4
• SMILES: c1ccc2c3c1cccc3c1cccc3c1c2ccc3.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.c1cc2c3c(c1)ccc1cccc(c31)cc2
• Title of publication: Structural diversities of charge transfer organic complexes. Focus on benzenoid hydrocarbons and 7,7,8,8-tetracyanoquinodimethane
• Authors of publication: Dobrowolski, Michał A.; Garbarino, Gaston; Mezouar, Mohamed; Ciesielski, Arkadiusz; Cyrański, Michał K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 415
• a: 7.2362 ± 0.0015 Å
• b: 11.072 ± 0.003 Å
• c: 11.308 ± 0.003 Å
• α: 62.06 ± 0.02°
• β: 86.353 ± 0.019°
• γ: 81.766 ± 0.019°
• Cell volume: 792.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1154
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.2735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No