Information card for entry 4020084

Structure parameters

• Common name: (4,4'-H~3~Bim)~2~(TCNQ)~3~
• Chemical name: Mono-protonated 4,4'-biimidazolium tetracyanoquinodimethide complex
• Formula: C48 H26 N20
• Calculated formula: C48 H26 N20
• Title of publication: Hydrogen-Bonded Networks in Organic Conductors: Crystal Structures and Electronic Properties of Charge-Transfer Salts of Tetracyanoquinodimethane with 4,4'-Biimidazolium having Multi Protonated States
• Authors of publication: Yasushi Morita; Tsuyoshi Murata; Kozo Fukui; Satoru Yamada; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Hiroshi Kitagawa; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 2739 - 2744
• a: 6.886 ± 0.008 Å
• b: 10.615 ± 0.011 Å
• c: 14.45 ± 0.02 Å
• α: 98.52 ± 0.04°
• β: 100.7 ± 0.04°
• γ: 91.32 ± 0.03°
• Cell volume: 1025 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No