Information card for entry 7153718

Structure parameters

• Formula: C38 H28 N4 O4
• Calculated formula: C38 H28 N4 O4
• SMILES: O(c1ccc(C(c2ccc(OC)cc2)=C2C(c3c(C(=C2C(C#N)C#N)c2ccc(OC)cc2)ccc(OC)c3)(C#N)C#N)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: 20.9635 ± 0.0003 Å
• b: 13.2472 ± 0.0002 Å
• c: 22.6274 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6283.8 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.2983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No