Information card for entry 4037068

Structure parameters

• Formula: C60.5 H59 Cl
• Calculated formula: C60.5 H59 Cl
• 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: 16.676 ± 0.002 Å
• b: 16.766 ± 0.002 Å
• c: 18.31 ± 0.002 Å
• α: 86.666 ± 0.011°
• β: 72.882 ± 0.007°
• γ: 82.504 ± 0.01°
• Cell volume: 4849.6 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No