Information card for entry 7153715

Structure parameters

• Formula: C60 H44 Cl4 O4
• Calculated formula: C60 H44 Cl4 O4
• SMILES: c1(C(=C=C2C(c3ccc(cc3)OC)(c3ccc(OC)cc3)C(=C=C(c3ccc(cc3)Cl)c3ccc(cc3)Cl)C2(c2ccc(cc2)OC)c2ccc(OC)cc2)c2ccc(cc2)Cl)ccc(cc1)Cl
• 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: 15.9572 ± 0.0003 Å
• b: 8.7817 ± 0.0002 Å
• c: 16.7713 ± 0.0003 Å
• α: 90°
• β: 91.2657 ± 0.0012°
• γ: 90°
• Cell volume: 2349.61 ± 0.08 ų
• Cell temperature: 117 ± 2 K
• Ambient diffraction temperature: 117 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No