Information card for entry 7213761

Structure parameters

• Chemical name: Pyrene-7,7,8,8-tetracyanoquinodimethane complex (2:1)
• Formula: C44 H24 N4
• Calculated formula: C44 H24 N4
• SMILES: C1(=C(C#N)C#N)C=CC(=C(C#N)C#N)C=C1.c12c3cccc2ccc2c1c(cc3)ccc2.c12c3ccc4c1c(ccc2ccc3)ccc4
• 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: 7.004 ± 0.002 Å
• b: 10.09 ± 0.005 Å
• c: 11.783 ± 0.005 Å
• α: 107.42 ± 0.05°
• β: 106.46 ± 0.03°
• γ: 93.44 ± 0.04°
• Cell volume: 752.4 ± 0.6 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: 0.1418
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No