Information card for entry 1517560

Structure parameters

• Formula: C36 H34
• Calculated formula: C36 H34
• SMILES: c12c(cccc1)c1c(c3c(cccc3)c1c2c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Diaceno[a,e]pentalenes from Homoannulations of o-Alkynylaryliodides Utilizing a Unique Pd(OAc)2/n-Bu4NOAc Catalytic Combination.
• Authors of publication: Shen, Junjian; Yuan, Dafei; Qiao, Yan; Shen, Xingxing; Zhang, Zhongbo; Zhong, Yuwu; Yi, Yuanping; Zhu, Xiaozhang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4924 - 4927
• a: 8.85 ± 0.003 Å
• b: 17.876 ± 0.006 Å
• c: 8.597 ± 0.003 Å
• α: 90°
• β: 107.197 ± 0.005°
• γ: 90°
• Cell volume: 1299.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.1075
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No