Information card for entry 7213763

Structure parameters

• Chemical name: Chrysene-7,7,8,8-tetracyanoquinodimethane complex
• Formula: C30 H16 N4
• Calculated formula: C30 H16 N4
• SMILES: C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N.c1cc2c(cc1)c1ccc3ccccc3c1cc2
• 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: 7.1533 ± 0.0005 Å
• b: 7.9721 ± 0.0005 Å
• c: 9.2258 ± 0.0005 Å
• α: 80.107 ± 0.005°
• β: 89.79 ± 0.005°
• γ: 86.67 ± 0.005°
• Cell volume: 517.41 ± 0.06 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: 0.0372
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No