Information card for entry 2015184

Structure parameters

• Chemical name: 4-[2-(4-Cyanophenyl)ethenyl]-N-methylpyridinium tetraphenylborate
• Formula: C39 H33 B N2
• Calculated formula: C39 H33 B N2
• SMILES: [n+]1(ccc(cc1)/C=C/c1ccc(cc1)C#N)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)
• Title of publication: 4-[2-(4-Cyanophenyl)ethenyl]-<i>N</i>-methylpyridinium tetraphenylborate
• Authors of publication: Dan Jin; De-Chun Zhang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o657 - o659
• a: 16.93 ± 0.003 Å
• b: 10.7694 ± 0.0018 Å
• c: 17.665 ± 0.003 Å
• α: 90°
• β: 111.543 ± 0.005°
• γ: 90°
• Cell volume: 2995.8 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes