Information card for entry 4020083

Structure parameters

• Common name: (4,4'-H~4~Bim)(TCNQ)~3~(H~2~O)~2~
• Chemical name: Di-protonated 4,4'-Biimidazolium tetracyanoquinodimethide complex
• Formula: C42 H24 N16 O2
• Calculated formula: C42 H24 N16 O2
• 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: 7.0007 ± 0.0009 Å
• b: 11.1965 ± 0.0015 Å
• c: 11.5453 ± 0.0017 Å
• α: 92.422 ± 0.008°
• β: 96.659 ± 0.01°
• γ: 90.102 ± 0.005°
• Cell volume: 898 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction 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 all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No