Information card for entry 8102158

Structure parameters

• Chemical name: 3-amino-5-(furan-2-yl)-2-nitrobiphenyl-4-carbonitrile
• Formula: C17 H11 N3 O3
• Calculated formula: C17 H11 N3 O3
• SMILES: C(#N)c1c(c2occc2)cc(c(N(=O)=O)c1N)c1ccccc1
• Title of publication: Crystal structure of 3-amino-5-(furan-2-yl)-2-nitrobiphenyl-4-carbonitrile, C~17~H~11~N~3~O~3~
• Authors of publication: Li, Jie; Xue, Dong; Zhang, Zun-Ting
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 297 - 298
• a: 36.6123 ± 0.0016 Å
• b: 36.6123 ± 0.0016 Å
• c: 5.5797 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6477.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No