Information card for entry 7204841

Structure parameters

• Chemical name: 2-(3-cyanophenyl)benzimidazolyl-N,N'-dioxide
• Formula: C14 H8 N3 O2
• Calculated formula: C14 H8 N3 O2
• SMILES: O=N1=C([N](=O)c2c1cccc2)c1cc(ccc1)C#N
• Title of publication: Synthesis, structural, and magnetic characterization of substituted benzoimidazole-l-yl N,N?-dioxides
• Authors of publication: Zakrassov, Alexander; Shteiman, Vitaly; Sheynin, Yana; Tumanskii, Boris; Botoshansky, Mark; Kapon, Moshe; Keren, Amit; Kaftory, Menahem; Vos, Thomas E.; Miller, Joel S.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2004
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 1827
• a: 13.722 ± 0.001 Å
• b: 7.138 ± 0.002 Å
• c: 13.316 ± 0.001 Å
• α: 90°
• β: 118.23 ± 0.02°
• γ: 90°
• Cell volume: 1149.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No