Information card for entry 4509404

Structure parameters

• Formula: C26 H20 N6
• Calculated formula: C26 H20 N6
• SMILES: C(C#N)(=C1C=CC(=C(C#N)C#N)C=C1)C#N.C(=C\C[n+]1ccccc1)/C[n+]1ccccc1
• 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: 6.7931 ± 0.0004 Å
• b: 7.8895 ± 0.0004 Å
• c: 10.5699 ± 0.0006 Å
• α: 105.933 ± 0.005°
• β: 98.07 ± 0.005°
• γ: 102.282 ± 0.004°
• Cell volume: 520.21 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No