Information card for entry 4509411

Structure parameters

• Formula: C38 H34 N6 O2
• Calculated formula: C38 H34 N6 O2
• SMILES: C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c1cc(c2cc[n+](cc2)Cc2ccccc2)cc[n+]1Cc1ccccc1.OC.OC
• Title of publication: A New Class of TCNQ Derivatives Easily Generated from TCNQH2Containing Discrete TCNQ2−Anions and Noncoordinating Cations
• Authors of publication: Hudson, Timothy A.; Robson, Richard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1658
• a: 9.0955 ± 0.0002 Å
• b: 9.1722 ± 0.0002 Å
• c: 9.9178 ± 0.0002 Å
• α: 99.855 ± 0.002°
• β: 91.037 ± 0.002°
• γ: 95.835 ± 0.002°
• Cell volume: 810.44 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No