Information card for entry 4037071

Structure parameters

• Formula: C56 H56
• Calculated formula: C56 H56
• SMILES: c12c3c(c(c(c3c3cc(cc(c3)C(C)(C)C)C(C)(C)C)C#Cc3ccccc3)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c(c2cccc1)C#Cc1ccccc1
• Title of publication: Benzo- and Naphthopentalenes: Syntheses, Structures, and Properties.
• Authors of publication: Kato, Shin-Ichiro; Kuwako, Satoshi; Takahashi, Nobutaka; Kijima, Tomokazu; Nakamura, Yosuke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7700 - 7710
• a: 10.588 ± 0.002 Å
• b: 13.867 ± 0.002 Å
• c: 16.98 ± 0.003 Å
• α: 78.787 ± 0.011°
• β: 88.157 ± 0.013°
• γ: 82.737 ± 0.013°
• Cell volume: 2425.8 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1056
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No