Information card for entry 7153716

Structure parameters

• Formula: C36 H21 Cl2 N3 O3
• Calculated formula: C36 H21 Cl2 N3 O3
• SMILES: Clc1ccc(C2(c3c(C(=C4C(C(=O)C(=C24)C#N)(C#N)C#N)c2ccc(OC)cc2)ccc(OC)c3)c2ccc(Cl)cc2)cc1
• 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: 28.4477 ± 0.0018 Å
• b: 10.8997 ± 0.0006 Å
• c: 23.5205 ± 0.0014 Å
• α: 90°
• β: 98.339 ± 0.003°
• γ: 90°
• Cell volume: 7215.9 ± 0.7 ų
• Cell temperature: 117 ± 2 K
• Ambient diffraction temperature: 117 ± 2 K
• Number of distinct elements: 5
• 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: 0.1457
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No