Information card for entry 4512052

Structure parameters

• Formula: C62 H34 N18
• Calculated formula: C62 H34 N18
• SMILES: c1cccc[n+]1CCCC[n+]1ccccc1.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.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: 7.7633 ± 0.0017 Å
• b: 13.078 ± 0.004 Å
• c: 13.081 ± 0.004 Å
• α: 76.175 ± 0.013°
• β: 88.07 ± 0.02°
• γ: 87.743 ± 0.013°
• Cell volume: 1288.2 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No