Information card for entry 4509409

Structure parameters

• Formula: C18 H14 N8
• Calculated formula: C18 H14 N8
• SMILES: C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c1c(c(N)cc(c1N)N)N
• 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: 7.5774 ± 0.0005 Å
• b: 8.3727 ± 0.0004 Å
• c: 12.9065 ± 0.0006 Å
• α: 90°
• β: 97.274 ± 0.006°
• γ: 90°
• Cell volume: 812.24 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No