Information card for entry 4512050

Structure parameters

• Formula: C61 H32 N18
• Calculated formula: C61 H32 N18
• SMILES: [n+]1(ccccc1)CCC[n+]1ccccc1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(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: 7.7599 ± 0.0004 Å
• b: 25.3409 ± 0.0012 Å
• c: 13.0885 ± 0.0006 Å
• α: 90°
• β: 92.7802 ± 0.0013°
• γ: 90°
• Cell volume: 2570.7 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No