Information card for entry 1503737

Structure parameters

• Formula: C42 H28
• Calculated formula: C42 H28
• SMILES: c12cccc3cc4cccc(c4c(c13)CCC)C#CC#Cc1cccc3cc4cccc(c4c(c13)CCC)C#CC#C2
• Title of publication: Stereogenic motif consisting of rigid ring and intraannular chains: isolation and structures of stereoisomers of 9-alkyl-1,8-anthrylene-butadiynylene cyclic dimers.
• Authors of publication: Toyota, Shinji; Onishi, Hiroyuki; Kawai, Yoshihiro; Morimoto, Takaaki; Miyahara, Hiroaki; Iwanaga, Tetsuo; Wakamatsu, Kan
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 321 - 324
• a: 16.753 ± 0.004 Å
• b: 17.878 ± 0.005 Å
• c: 18.941 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5673 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1694
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No