Information card for entry 4503651

Structure parameters

• Formula: C56 H36 N16 O2
• Calculated formula: C56 H36 N16 O2
• SMILES: c1(c2[nH]cc(c3c[nH]c(c4ccccc4)[nH+]3)[nH+]2)ccccc1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.OC.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.OC
• Title of publication: Hydrogen-Bond Architectures of Protonated 4,4′-Biimidazolium Derivatives and Oligo(imidazolium)s in Charge-Transfer Salts with Tetracyanoquinodimethane
• Authors of publication: Murata, Tsuyoshi; Morita, Yasushi; Yakiyama, Yumi; Yamamoto, Yosuke; Yamada, Satoru; Nishimura, Yoshie; Nakasuji, Kazuhiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 3058
• a: 7.638 ± 0.003 Å
• b: 9.774 ± 0.005 Å
• c: 17.002 ± 0.006 Å
• α: 91.08 ± 0.02°
• β: 95.86 ± 0.02°
• γ: 106.24 ± 0.02°
• Cell volume: 1210.8 ± 0.9 ų
• Cell temperature: 200.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No