Information card for entry 4512055

Structure parameters

• Formula: C64 H38 N18
• Calculated formula: C64 H38 N18
• SMILES: c1cccc[n+]1CCCCCC[n+]1ccccc1.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(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: 7.6612 ± 0.0015 Å
• b: 13.068 ± 0.004 Å
• c: 14.039 ± 0.004 Å
• α: 76.243 ± 0.011°
• β: 76.68 ± 0.016°
• γ: 80.966 ± 0.012°
• Cell volume: 1320.7 ± 0.6 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: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No