Information card for entry 4503649

Structure parameters

• Formula: C46 H32 N16 O2
• Calculated formula: C46 H32 N16 O2
• SMILES: c1([nH]cc([nH+]1)c1c[nH]c([nH+]1)C)C.C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.OC.C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.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: 7.213 ± 0.002 Å
• b: 11.473 ± 0.003 Å
• c: 13.034 ± 0.004 Å
• α: 87.71 ± 0.03°
• β: 75.46 ± 0.03°
• γ: 88.65 ± 0.03°
• Cell volume: 1043.1 ± 0.5 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: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.507
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No