Information card for entry 7153713

Structure parameters

• Formula: C38 H28 N4 O2
• Calculated formula: C38 H28 N4 O2
• SMILES: O(c1ccc(C(=C2C(C(C2=C(C#N)C#N)(c2ccc(cc2)C)c2ccc(cc2)C)(C#N)C#N)c2ccc(OC)cc2)cc1)C
• Title of publication: Regioisomeric allene dimer formation by the reaction of tetraarylbutatrienes with tetracyanoethene.
• Authors of publication: Ueta, Shoko; Hida, Kazuo; Nishiuchi, Masaki; Kawamura, Yasuhiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2784 - 2791
• a: 11.1289 ± 0.0004 Å
• b: 12.3596 ± 0.0004 Å
• c: 12.6371 ± 0.0004 Å
• α: 102.539 ± 0.002°
• β: 96.811 ± 0.002°
• γ: 113.934 ± 0.0018°
• Cell volume: 1508.68 ± 0.09 ų
• Cell temperature: 108 K
• Ambient diffraction temperature: 108 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: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No