Information card for entry 2009085

Structure parameters

• Common name: N-methyl-3',4'-dimethoxy-4-stilbazolium tetraphenylborate
• Chemical name: 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium tetraphenylborate
• Formula: C40 H38 B N O2
• Calculated formula: C40 H38 B N O2
• SMILES: O(c1ccc(/C=C/c2cc[n+](C)cc2)cc1OC)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 4-[2-(3,4-Dimethoxyphenyl)ethenyl]-1-methylpyridinium tetraphenylborate
• Authors of publication: De-Chun Zhang; Li-Qin Ge; Tian-Zhu Zhang; Yan-Qiu Zhang; Kai-Bei Yu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1938 - 1939
• a: 11.325 ± 0.002 Å
• b: 16.996 ± 0.002 Å
• c: 17.193 ± 0.002 Å
• α: 90°
• β: 99.78 ± 0.01°
• γ: 90°
• Cell volume: 3261.2 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes