Information card for entry 7153720

Structure parameters

• Formula: C38 H27 N3 O5
• Calculated formula: C38 H27 N3 O5
• SMILES: O(c1cc2C(c3ccc(OC)cc3)(c3ccc(OC)cc3)C3=C(C(=O)C(C3=C(c3ccc(OC)cc3)c2cc1)(C#N)C#N)C#N)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: 10.0721 ± 0.0002 Å
• b: 13.6832 ± 0.0003 Å
• c: 23.3065 ± 0.0004 Å
• α: 90°
• β: 95.6174 ± 0.0009°
• γ: 90°
• Cell volume: 3196.64 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No