Information card for entry 4113735

Structure parameters

• Formula: C24 H12 O
• Calculated formula: C24 H12 O
• SMILES: O1[C@@H]2C=C[C@H]1C1=C2C#Cc2c(C#Cc3c(C#C1)cccc3)cccc2
• Title of publication: Generation and Characterization of Highly Strained Dibenzotetrakisdehydro[12]annulene
• Authors of publication: Yoshito Tobe; Ichiro Ohki; Motohiro Sonoda; Hiroyuki Niino; Tadatake Sato; Tomonari Wakabayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5614 - 5615
• a: 5.9175 Å
• b: 17.806 ± 0.0001 Å
• c: 15.1418 ± 0.0001 Å
• α: 90°
• β: 93.1104 ± 0.0006°
• γ: 90°
• Cell volume: 1593.1 ± 0.014 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No