Information card for entry 7153719

Structure parameters

• Formula: C38 H27 N3 O3
• Calculated formula: C38 H27 N3 O3
• SMILES: O=C1C(C#N)(C2=C(c3c(C(c4ccc(cc4)C)(C2=C1C#N)c1ccc(cc1)C)cc(OC)cc3)c1ccc(OC)cc1)C#N
• 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: 28.1011 ± 0.0005 Å
• b: 10.9295 ± 0.0002 Å
• c: 23.4906 ± 0.0004 Å
• α: 90°
• β: 97.8432 ± 0.001°
• γ: 90°
• Cell volume: 7147.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No