Information card for entry 7213759

Structure parameters

• Chemical name: Naphthalene-perylene-7,7,8,8-tetracyanoquinodimethane complex
• Formula: C42 H24 N4
• Calculated formula: C42 H24 N4
• SMILES: c1c2cccc3c2c(cc1)c1cccc2cccc3c12.C1(=C(C#N)C#N)C=CC(C=C1)=C(C#N)C#N.c1c2ccccc2ccc1
• 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: 7.126 ± 0.0014 Å
• b: 10.736 ± 0.002 Å
• c: 10.971 ± 0.002 Å
• α: 60.99 ± 0.03°
• β: 89.03 ± 0.03°
• γ: 86.86 ± 0.03°
• Cell volume: 732.9 ± 0.3 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: 0.0851
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No