Information card for entry 7213762

Structure parameters

• Chemical name: Pyrene-7,7,8,8-tetracyanoquinodimethane complex
• Formula: C28 H14 N4
• Calculated formula: C28 H14 N4
• SMILES: c1ccc2c3c4c(ccc13)cccc4cc2.C1=CC(C=CC1=C(C#N)C#N)=C(C#N)C#N
• 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: 6.9917 ± 0.0014 Å
• b: 10.069 ± 0.002 Å
• c: 14.671 ± 0.003 Å
• α: 90°
• β: 103.52 ± 0.03°
• γ: 90°
• Cell volume: 1004.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No