Information card for entry 1503735

Structure parameters

• Formula: C44 H32
• Calculated formula: C44 H32
• SMILES: c12cccc3cc4cccc(c4c(c13)CCCC)C#CC#Cc1cccc3cc4cccc(c4c(c13)CCCC)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: 9.0642 ± 0.0007 Å
• b: 10.2306 ± 0.0007 Å
• c: 10.1873 ± 0.0007 Å
• α: 113.734 ± 0.005°
• β: 100.374 ± 0.003°
• γ: 111.086 ± 0.002°
• Cell volume: 746.24 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No