Information card for entry 4503652

Structure parameters

• Formula: C40 H28 N12 O2 S2
• Calculated formula: C41 H28 N12 O2 S1.62
• 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: 9.662 ± 0.007 Å
• b: 10.205 ± 0.008 Å
• c: 10.41 ± 0.009 Å
• α: 82.01 ± 0.02°
• β: 80.33 ± 0.02°
• γ: 72.434 ± 0.019°
• Cell volume: 960.4 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No