Information card for entry 4509407

Structure parameters

• Formula: C30 H22 N6
• Calculated formula: C30 H22 N6
• SMILES: C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c1cccc[n+]1Cc1ccc(C[n+]2ccccc2)cc1
• 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: 7.9311 ± 0.0006 Å
• b: 7.9821 ± 0.0001 Å
• c: 10.7052 ± 0.0004 Å
• α: 111.703 ± 0.005°
• β: 104.192 ± 0.001°
• γ: 93.7°
• Cell volume: 601.32 ± 0.06 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: 0.0381
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No