Information card for entry 4512054

Structure parameters

• Formula: C52 H34 N14
• Calculated formula: C52 H34 N14
• SMILES: c1cccc[n+]1CCCCCC[n+]1ccccc1.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: Structural and Physical Properties of a Series of 7,7,8,8-Tetracyanoquinodimethane Salts with Dications Bearing Two Terminal Pyridinium Rings
• Authors of publication: Kubota, Hiroyuki; Takahashi, Yukihiro; Harada, Jun; Inabe, Tamotsu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5575
• a: 7.8494 ± 0.0017 Å
• b: 9.803 ± 0.003 Å
• c: 14.557 ± 0.004 Å
• α: 76.285 ± 0.01°
• β: 82.75 ± 0.007°
• γ: 81.523 ± 0.011°
• Cell volume: 1071.4 ± 0.5 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No